4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid

C18H25NO3 — CID 20738231

IUPAC4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
SMILESCC(C)CC(=O)N1CCCC1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H25NO3/c1-13(2)12-17(20)19-11-3-4-16(19)10-7-14-5-8-15(9-6-14)18(21)22/h5-6,8-9,13,16H,3-4,7,10-12H2,1-2H3,(H,21,22)
InChIKeyKKDLYDFESUWJCX-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.35
Rot. Bonds6

About 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid

4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid (PubChem CID 20738231) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
PubChem CID20738231
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
SMILESCC(C)CC(=O)N1CCCC1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H25NO3/c1-13(2)12-17(20)19-11-3-4-16(19)10-7-14-5-8-15(9-6-14)18(21)22/h5-6,8-9,13,16H,3-4,7,10-12H2,1-2H3,(H,21,22)
InChIKeyKKDLYDFESUWJCX-UHFFFAOYSA-N
XLogP3.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 62469314
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 120588727
4-[(E)-2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethenyl]benzoic acid
CID 20738234
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120588726
4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
CID 119180819
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
(2S)-2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119288459
4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid
CID 175660612
1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 110357875
1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63393584
4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019638

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid (CID 20738231) is 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid is CC(C)CC(=O)N1CCCC1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid?
The InChIKey is KKDLYDFESUWJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(2)12-17(20)19-11-3-4-16(19)10-7-14-5-8-15(9-6-14)18(21)22/h5-6,8-9,13,16H,3-4,7,10-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid?
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 20738231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).