2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid

C15H21NO2 — CID 79406550

IUPAC2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid
SMILESCC(C(=O)O)C(C)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-11(15(17)18)12(2)16-9-8-14(10-16)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,18)
InChIKeyOMPAUHSMYPUAAV-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.59
Rot. Bonds4

About 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid

2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid (PubChem CID 79406550) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid
PubChem CID79406550
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid
SMILESCC(C(=O)O)C(C)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-11(15(17)18)12(2)16-9-8-14(10-16)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,18)
InChIKeyOMPAUHSMYPUAAV-UHFFFAOYSA-N
XLogP2.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-phenylpyrrolidin-1-yl)butan-2-ol
CID 62133226
3-phenyl-1-propan-2-ylpyrrolidine
CID 3447557
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one
CID 174394805
ethyl 2-(3-phenylpyrrolidin-1-yl)propanoate
CID 62070395
4-amino-2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 64693583
1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020821
N-methyl-2-(3-phenylpyrrolidin-1-yl)pentan-3-amine
CID 62132289
(2S)-N-(2-chlorophenyl)-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95272026
(2S)-N-[(2-fluorophenyl)methyl]-2-[(3S)-3-phenylpyrrolidin-1-yl]propanamide
CID 100851383
2-methyl-N-(2-methylpropyl)-3-(3-phenylpyrrolidin-1-yl)butan-1-amine
CID 81012350
(2S)-N-naphthalen-1-yl-2-[(3S)-3-phenylpyrrolidin-1-yl]propanamide
CID 100856193

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid?
The IUPAC name of 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid (CID 79406550) is 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid is CC(C(=O)O)C(C)N1CCC(c2ccccc2)C1.
What is the InChIKey of 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid?
The InChIKey is OMPAUHSMYPUAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(15(17)18)12(2)16-9-8-14(10-16)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid?
2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 79406550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).