(3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid

C9H16N2O2 — CID 124709806

IUPAC(3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid
SMILESN[C@]1(C(=O)O)CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H16N2O2/c10-9(8(12)13)3-1-2-6-4-11-5-7(6)9/h6-7,11H,1-5,10H2,(H,12,13)/t6-,7+,9+/m0/s1
InChIKeyOWEAWQOUDHJGHM-LKEWCRSYSA-N
MW184.24 g/mol
LogP-0.21
Rot. Bonds1

About (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid

(3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid (PubChem CID 124709806) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid
PubChem CID124709806
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid
SMILESN[C@]1(C(=O)O)CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H16N2O2/c10-9(8(12)13)3-1-2-6-4-11-5-7(6)9/h6-7,11H,1-5,10H2,(H,12,13)/t6-,7+,9+/m0/s1
InChIKeyOWEAWQOUDHJGHM-LKEWCRSYSA-N
XLogP-0.21
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid with MolForge

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Related Compounds

(1R,2R,6S)-2-aminobicyclo[4.1.0]heptane-2-carboxylic acid
CID 124709963
(3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole
CID 129374954
7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride
CID 146049546
1-aminocyclopentane-1,2-dicarboxylic acid;azane
CID 54610731
(1S)-1-amino-2-hydroxycyclohexane-1-carboxylic acid
CID 15813568
(3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid
CID 67720271
(3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
CID 100876188
CID 153378305
CID 153378305
cis-(1R,2R)-1-amino-2-methoxycyclopentane-1-carboxylic acid
CID 102073305
(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid
CID 175775503
(3aS,6aS)-4,4-difluoro-2,3,3a,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 96581646
(1S,5S,6S)-6-amino-3-azabicyclo[3.2.1]octane-6-carboxylic acid
CID 101429275

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid?
The IUPAC name of (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid (CID 124709806) is (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid?
The canonical SMILES for (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid is N[C@]1(C(=O)O)CCC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid?
The InChIKey is OWEAWQOUDHJGHM-LKEWCRSYSA-N. The full InChI is InChI=1S/C9H16N2O2/c10-9(8(12)13)3-1-2-6-4-11-5-7(6)9/h6-7,11H,1-5,10H2,(H,12,13)/t6-,7+,9+/m0/s1.
What are the key properties of (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid?
(3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid has a molecular weight of 184.24 g/mol, XLogP of -0.21, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 124709806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).