1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C17H21NO3 — CID 120688199

IUPAC1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(C3CCC3)cc2)C1
InChIInChI=1S/C17H21NO3/c1-17(16(20)21)9-10-18(11-17)15(19)14-7-5-13(6-8-14)12-3-2-4-12/h5-8,12H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyCAAQJIWJESGQKF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.89
Rot. Bonds3

About 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120688199) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120688199
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(C3CCC3)cc2)C1
InChIInChI=1S/C17H21NO3/c1-17(16(20)21)9-10-18(11-17)15(19)14-7-5-13(6-8-14)12-3-2-4-12/h5-8,12H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyCAAQJIWJESGQKF-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119257401
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
1-(2-cyclobutyloxypyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120529143
(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 125133759
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 120688199) is 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(C3CCC3)cc2)C1.
What is the InChIKey of 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CAAQJIWJESGQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(16(20)21)9-10-18(11-17)15(19)14-7-5-13(6-8-14)12-3-2-4-12/h5-8,12H,2-4,9-11H2,1H3,(H,20,21).
What are the key properties of 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120688199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).