(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C19H25NO5 — CID 120953526

IUPAC(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1OC1CCCC1
InChIInChI=1S/C19H25NO5/c1-12-10-20(11-15(12)19(22)23)18(21)13-7-8-16(17(9-13)24-2)25-14-5-3-4-6-14/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,22,23)/t12-,15-/m1/s1
InChIKeyHTULBDRFYCHDDC-IUODEOHRSA-N
MW347.41 g/mol
LogP2.81
Rot. Bonds5

About (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953526) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953526
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1OC1CCCC1
InChIInChI=1S/C19H25NO5/c1-12-10-20(11-15(12)19(22)23)18(21)13-7-8-16(17(9-13)24-2)25-14-5-3-4-6-14/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,22,23)/t12-,15-/m1/s1
InChIKeyHTULBDRFYCHDDC-IUODEOHRSA-N
XLogP2.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952594
1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81283944
2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713
(3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952831
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
[2-(aminomethyl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone;hydrochloride
CID 119467821
1-(3-cyclopentyloxy-4-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534462
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
CID 124686970
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
(4-cyclopentyloxy-3-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572061
N-(2-aminoethyl)-1-(4-cyclopentyloxy-3-methoxybenzoyl)piperidine-3-carboxamide
CID 119480695

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120953526) is (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1OC1CCCC1.
What is the InChIKey of (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HTULBDRFYCHDDC-IUODEOHRSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-10-20(11-15(12)19(22)23)18(21)13-7-8-16(17(9-13)24-2)25-14-5-3-4-6-14/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,22,23)/t12-,15-/m1/s1.
What are the key properties of (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).