3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid

C18H25NO2 — CID 122028648

IUPAC3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2C2CCCCC2)c1
InChIInChI=1S/C18H25NO2/c20-18(21)16-9-4-6-14(12-16)13-19-11-5-10-17(19)15-7-2-1-3-8-15/h4,6,9,12,15,17H,1-3,5,7-8,10-11,13H2,(H,20,21)
InChIKeyORJVKGDOJSDTDJ-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.93
Rot. Bonds4

About 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid

3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 122028648) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID122028648
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2C2CCCCC2)c1
InChIInChI=1S/C18H25NO2/c20-18(21)16-9-4-6-14(12-16)13-19-11-5-10-17(19)15-7-2-1-3-8-15/h4,6,9,12,15,17H,1-3,5,7-8,10-11,13H2,(H,20,21)
InChIKeyORJVKGDOJSDTDJ-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
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3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
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1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine
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4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid
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CID 138113123
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
CID 102727074
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 110103100
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid (CID 122028648) is 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC2C2CCCCC2)c1.
What is the InChIKey of 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is ORJVKGDOJSDTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c20-18(21)16-9-4-6-14(12-16)13-19-11-5-10-17(19)15-7-2-1-3-8-15/h4,6,9,12,15,17H,1-3,5,7-8,10-11,13H2,(H,20,21).
What are the key properties of 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid?
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122028648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).