CAS 269078-71-9|CAS 215190-21-9|(2S,5R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid|Fmoc-(2S,4S)-4-phenyl-pyrrolidine-2-carboxylic acid|(2S,5R)-1-[(9H-fluoren-9-ylmeth...

General Information

Structure

Molecular Formula

C₂₆H₂₃NO₄

Molecular Mass

413.46512

Exact Mass

413.16270822

Charge

InChI

InChI=1S/C26H23NO4/c28-25(29)24-15-14-23(17-8-2-1-3-9-17)27(24)26(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-24H,14-16H2,(H,28,29)/t23-,24+/m1/s1

InChIKey

JEEBFSSXASHKSF-RPWUZVMVSA-N

Canonic Smiles

OC(=O)[C@@H]1CC[C@@H](N1C(=O)OCC1c2ccccc2c2c1cccc2)c1ccccc1

Isomeric Smiles

c1ccc(cc1)[C@@H]1N([C@@H](CC1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

3.8404262

H Acceptors

H Donor

LogD (pH = 5.5)

3.4390616

LogD (pH = 7.4)

1.8588732

Log P

5.102223

Molar Refractivity

116.549

Polarizability

46.552536

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(2S,5R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

Synonyms

Fmoc-(2S,4S)-4-phenyl-pyrrolidine-2-carboxylic acidFmoc-(2S,5R)-5-phenyl-pyrrolidine-2-carboxylic acid(2S,5R)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid

IUPAC Traditional name

(2S,5R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD01074697MFCD00673788

PubChem SID

161002452

PubChem CID

2756140

CAS Number

269078-71-9215190-21-9