2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid

C17H18N2O2 — CID 95200148

IUPAC2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC[C@H]1c1ccccn1
InChIInChI=1S/C17H18N2O2/c20-17(21)14-7-2-1-6-13(14)12-19-11-5-9-16(19)15-8-3-4-10-18-15/h1-4,6-8,10,16H,5,9,11-12H2,(H,20,21)/t16-/m0/s1
InChIKeyDNEVIFGYEVVRTR-INIZCTEOSA-N
MW282.34 g/mol
LogP3.12
Rot. Bonds4

About 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid

2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 95200148) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
PubChem CID95200148
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC[C@H]1c1ccccn1
InChIInChI=1S/C17H18N2O2/c20-17(21)14-7-2-1-6-13(14)12-19-11-5-9-16(19)15-8-3-4-10-18-15/h1-4,6-8,10,16H,5,9,11-12H2,(H,20,21)/t16-/m0/s1
InChIKeyDNEVIFGYEVVRTR-INIZCTEOSA-N
XLogP3.12
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid (CID 95200148) is 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC[C@H]1c1ccccn1.
What is the InChIKey of 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is DNEVIFGYEVVRTR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(21)14-7-2-1-6-13(14)12-19-11-5-9-16(19)15-8-3-4-10-18-15/h1-4,6-8,10,16H,5,9,11-12H2,(H,20,21)/t16-/m0/s1.
What are the key properties of 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid?
2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 95200148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).