2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid

C20H21NO3 — CID 67085733

IUPAC2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1C(=O)c1ccc(N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C20H21NO3/c1-14-5-2-3-7-18(14)20(24)15-8-10-16(11-9-15)21-12-4-6-17(21)13-19(22)23/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,23)
InChIKeyMSLNMZLFQLWPSI-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.67
Rot. Bonds5

About 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid

2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 67085733) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID67085733
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1C(=O)c1ccc(N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C20H21NO3/c1-14-5-2-3-7-18(14)20(24)15-8-10-16(11-9-15)21-12-4-6-17(21)13-19(22)23/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,23)
InChIKeyMSLNMZLFQLWPSI-UHFFFAOYSA-N
XLogP3.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methylphenyl)piperidin-2-yl]acetic acid
CID 117027896
2-[1-(4-hydroxyphenyl)pyrrolidin-2-yl]acetic acid
CID 67085852
2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid
CID 117028588
2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218676
2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
CID 51348596
2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218592
2-(2,3-dimethylbut-2-enyl)-1-phenylpyrrolidine
CID 101376496
2-[(2S)-1-[2-[(2-methylphenyl)methoxy]-4-pyridinyl]pyrrolidin-2-yl]acetic acid
CID 58218579
2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348011
2-formyloxyacetic acid;(2-methylphenyl)-phenylmethanone
CID 175031388
3-(1-phenylpyrrolidin-2-yl)propanoic acid
CID 117028652
3-[1-[4-[1-(2-methylphenyl)propyl]phenyl]pyrrolidin-2-yl]prop-1-en-2-ol
CID 58218712

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid (CID 67085733) is 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid is Cc1ccccc1C(=O)c1ccc(N2CCCC2CC(=O)O)cc1.
What is the InChIKey of 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is MSLNMZLFQLWPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-5-2-3-7-18(14)20(24)15-8-10-16(11-9-15)21-12-4-6-17(21)13-19(22)23/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,23).
What are the key properties of 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid?
2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 67085733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).