3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid

C15H18N2O2 — CID 82183363

IUPAC3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid
SMILESN#Cc1ccc(CN2CCCC2CCC(=O)O)cc1
InChIInChI=1S/C15H18N2O2/c16-10-12-3-5-13(6-4-12)11-17-9-1-2-14(17)7-8-15(18)19/h3-6,14H,1-2,7-9,11H2,(H,18,19)
InChIKeySNILOCYBUWPYIO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.39
Rot. Bonds5

About 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid

3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 82183363) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid
PubChem CID82183363
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid
SMILESN#Cc1ccc(CN2CCCC2CCC(=O)O)cc1
InChIInChI=1S/C15H18N2O2/c16-10-12-3-5-13(6-4-12)11-17-9-1-2-14(17)7-8-15(18)19/h3-6,14H,1-2,7-9,11H2,(H,18,19)
InChIKeySNILOCYBUWPYIO-UHFFFAOYSA-N
XLogP2.39
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 52747724
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
2-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 105345630
3-[1-(pyridin-3-ylmethyl)piperidin-2-yl]propanoic acid
CID 62215820
3-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62217691
3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 136551389
3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159958
3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 65062672
4-[(2-aminopiperidin-1-yl)methyl]benzonitrile
CID 160592003

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid (CID 82183363) is 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid is N#Cc1ccc(CN2CCCC2CCC(=O)O)cc1.
What is the InChIKey of 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is SNILOCYBUWPYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-10-12-3-5-13(6-4-12)11-17-9-1-2-14(17)7-8-15(18)19/h3-6,14H,1-2,7-9,11H2,(H,18,19).
What are the key properties of 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid?
3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 82183363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).