(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid

C15H20N2O2 — CID 69031679

IUPAC(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C15H20N2O2/c18-15(19)17-8-4-7-13-10-16(11-14(13)17)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,18,19)/t13-,14+/m1/s1
InChIKeyJSXZCQSMQYGMEP-KGLIPLIRSA-N
MW260.34 g/mol
LogP2.26
Rot. Bonds2

About (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid

(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid (PubChem CID 69031679) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid
PubChem CID69031679
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C15H20N2O2/c18-15(19)17-8-4-7-13-10-16(11-14(13)17)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,18,19)/t13-,14+/m1/s1
InChIKeyJSXZCQSMQYGMEP-KGLIPLIRSA-N
XLogP2.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 126566036
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
2-[(2R)-2-[(3S)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-carbamoylacetamide
CID 124838805
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
[(2S)-2-(1-benzylpiperidin-4-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95591260
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid?
The IUPAC name of (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid (CID 69031679) is (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid.
What is the SMILES notation for (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid?
The canonical SMILES for (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid is O=C(O)N1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid?
The InChIKey is JSXZCQSMQYGMEP-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(19)17-8-4-7-13-10-16(11-14(13)17)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid?
(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 69031679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).