3-(pyrrolidin-1-ylmethyl)benzoic acid

C12H15NO2 — CID 16775864

IUPAC3-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C12H15NO2/c14-12(15)11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2,(H,14,15)
InChIKeyPWICTTOVWSNXRV-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.98
Rot. Bonds3

About 3-(pyrrolidin-1-ylmethyl)benzoic acid

3-(pyrrolidin-1-ylmethyl)benzoic acid (PubChem CID 16775864) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)benzoic acid
PubChem CID16775864
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C12H15NO2/c14-12(15)11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2,(H,14,15)
InChIKeyPWICTTOVWSNXRV-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
[3-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
(3-chlorophenyl)-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724741
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
[3-(pyrrolidin-1-ylmethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 24724815
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)benzoic acid?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)benzoic acid (CID 16775864) is 3-(pyrrolidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)benzoic acid is O=C(O)c1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)benzoic acid?
The InChIKey is PWICTTOVWSNXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(15)11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2,(H,14,15).
What are the key properties of 3-(pyrrolidin-1-ylmethyl)benzoic acid?
3-(pyrrolidin-1-ylmethyl)benzoic acid has a molecular weight of 205.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 16775864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).