2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid

C17H19N3O2 — CID 95725244

IUPAC2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESNc1ncccc1CN1CC[C@@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C17H19N3O2/c18-16-13(4-3-8-19-16)11-20-9-7-12(10-20)14-5-1-2-6-15(14)17(21)22/h1-6,8,12H,7,9-11H2,(H2,18,19)(H,21,22)/t12-/m1/s1
InChIKeyQBCJNCWDZFEMPY-GFCCVEGCSA-N
MW297.36 g/mol
LogP2.35
Rot. Bonds4

About 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid

2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 95725244) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid
PubChem CID95725244
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESNc1ncccc1CN1CC[C@@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C17H19N3O2/c18-16-13(4-3-8-19-16)11-20-9-7-12(10-20)14-5-1-2-6-15(14)17(21)22/h1-6,8,12H,7,9-11H2,(H2,18,19)(H,21,22)/t12-/m1/s1
InChIKeyQBCJNCWDZFEMPY-GFCCVEGCSA-N
XLogP2.35
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic 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

2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 56893108
(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 124751138
2-[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56910155
2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725201
3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 55157982
3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 56905480
3-(pyrrolidin-1-ylmethyl)pyridin-2-amine
CID 62470567
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)pyridin-2-amine
CID 79945516
(3R)-1-[(2-amino-3-pyridinyl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
CID 97119136
3-(piperidin-1-ylmethyl)pyridin-2-amine
CID 18771814
(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134810244

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid (CID 95725244) is 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid is Nc1ncccc1CN1CC[C@@H](c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is QBCJNCWDZFEMPY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O2/c18-16-13(4-3-8-19-16)11-20-9-7-12(10-20)14-5-1-2-6-15(14)17(21)22/h1-6,8,12H,7,9-11H2,(H2,18,19)(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid?
2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 297.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95725244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).