2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid

C15H19NO3 — CID 61370453

IUPAC2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(C)cc(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C15H19NO3/c1-10-6-11(2)8-12(7-10)15(19)16-5-3-4-13(16)9-14(17)18/h6-8,13H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyRUJWWYWKHIBWKV-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.38
Rot. Bonds3

About 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61370453) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61370453
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(C)cc(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C15H19NO3/c1-10-6-11(2)8-12(7-10)15(19)16-5-3-4-13(16)9-14(17)18/h6-8,13H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyRUJWWYWKHIBWKV-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 129366358
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
CID 141091394
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168
2-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371055
3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide
CID 142673349
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372262
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid (CID 61370453) is 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid is Cc1cc(C)cc(C(=O)N2CCCC2CC(=O)O)c1.
What is the InChIKey of 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is RUJWWYWKHIBWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-6-11(2)8-12(7-10)15(19)16-5-3-4-13(16)9-14(17)18/h6-8,13H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 261.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).