CAS 54621-18-0|8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid|8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid|1-Amino-4-oxocyclohexanecarboxylic acid ethyleneketal|8-Amino-1,4-dioxaspiro[4....

General Information

Structure

Molecular Formula

C₉H₁₅NO₄

Molecular Mass

201.2197

Exact Mass

201.10010797

Charge

InChI

InChI=1S/C9H15NO4/c10-8(7(11)12)1-3-9(4-2-8)13-5-6-14-9/h1-6,10H2,(H,11,12)

InChIKey

HIIFALCQUKTUHB-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1(N)CCC2(CC1)OCCO2

Isomeric Smiles

C1C2(CCC(C1)(C(=O)O)N)OCCO2

Calculated Properties

JChem

Acid pKa

2.0800517

H Acceptors

H Donor

LogD (pH = 5.5)

-2.3017457

LogD (pH = 7.4)

-2.3031726

Log P

-2.301695

Molar Refractivity

47.9484

Polarizability

19.37343

Polar Surface Area

81.78

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1-Amino-4-oxocyclohexanecarboxylic acid ethyleneketal8-Amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid1-Amino-4-oxocyclohexanecarboxylic acid ethylene ketal1-氨基-4-噁环己烷羧酸乙烯4-Amino-4-carboxycyclohexanone ethylene ketal8-Amino-1,3-dioxaspiro[4.5]decane-8-carboxylic acid

IUPAC name

8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

IUPAC Traditional name

8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

7015505

PubChem SID

160985744

CAS Number

54621-18-0