(3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide

C21H23ClN2O3 — CID 93148423

IUPAC(3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-27-12-11-23-20(25)19-14-24(13-18(19)15-5-3-2-4-6-15)21(26)16-7-9-17(22)10-8-16/h2-10,18-19H,11-14H2,1H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyQXALPVZYVFFTPX-OALUTQOASA-N
MW386.88 g/mol
LogP2.96
Rot. Bonds6

About (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide

(3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide (PubChem CID 93148423) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide
PubChem CID93148423
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name(3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-27-12-11-23-20(25)19-14-24(13-18(19)15-5-3-2-4-6-15)21(26)16-7-9-17(22)10-8-16/h2-10,18-19H,11-14H2,1H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyQXALPVZYVFFTPX-OALUTQOASA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(4-chlorobenzoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
CID 93148484
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 42829590
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680230
1-(3-methoxybenzoyl)-N-(2-methoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826709
(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151579
1-benzoyl-N-(cyclopropylmethyl)-4-phenylpyrrolidine-3-carboxamide
CID 42680162
1-(4-chlorobenzoyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829644
(3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide
CID 93148612
(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 93149659
(3S,4S)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150093
(3S,4R)-1-benzoyl-4-(2-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93152787

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide (CID 93148423) is (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide is COCCNC(=O)[C@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is QXALPVZYVFFTPX-OALUTQOASA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-27-12-11-23-20(25)19-14-24(13-18(19)15-5-3-2-4-6-15)21(26)16-7-9-17(22)10-8-16/h2-10,18-19H,11-14H2,1H3,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide?
(3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93148423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).