(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C18H23NO4 — CID 125133759

IUPAC(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cccc(OC3CCCC3)c2)C1
InChIInChI=1S/C18H23NO4/c1-18(17(21)22)9-10-19(12-18)16(20)13-5-4-8-15(11-13)23-14-6-2-3-7-14/h4-5,8,11,14H,2-3,6-7,9-10,12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyJJFIYBJFZKATHL-SFHVURJKSA-N
MW317.38 g/mol
LogP2.94
Rot. Bonds4

About (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125133759) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125133759
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cccc(OC3CCCC3)c2)C1
InChIInChI=1S/C18H23NO4/c1-18(17(21)22)9-10-19(12-18)16(20)13-5-4-8-15(11-13)23-14-6-2-3-7-14/h4-5,8,11,14H,2-3,6-7,9-10,12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyJJFIYBJFZKATHL-SFHVURJKSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
1-(2-cyclobutyloxypyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120529143
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119257401
1-[(4-cyclopentyloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075770
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124695731
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120688199
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748
3-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142817
(2R)-1-(3-cyclopentyloxybenzoyl)piperidine-2-carboxylic acid
CID 99639499

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 125133759) is (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2cccc(OC3CCCC3)c2)C1.
What is the InChIKey of (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JJFIYBJFZKATHL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(17(21)22)9-10-19(12-18)16(20)13-5-4-8-15(11-13)23-14-6-2-3-7-14/h4-5,8,11,14H,2-3,6-7,9-10,12H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125133759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).