(2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C17H24ClN3O3 — CID 75411546

IUPAC(2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](c1ccc(Cl)cc1)N1CCC[C@H]1C(=O)NCCOC
InChIInChI=1S/C17H24ClN3O3/c1-19-17(23)15(12-5-7-13(18)8-6-12)21-10-3-4-14(21)16(22)20-9-11-24-2/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,19,23)(H,20,22)/t14-,15+/m0/s1
InChIKeyWWXJQULIFPSKIC-LSDHHAIUSA-N
MW353.85 g/mol
LogP1.35
Rot. Bonds7

About (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 75411546) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID75411546
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name(2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](c1ccc(Cl)cc1)N1CCC[C@H]1C(=O)NCCOC
InChIInChI=1S/C17H24ClN3O3/c1-19-17(23)15(12-5-7-13(18)8-6-12)21-10-3-4-14(21)16(22)20-9-11-24-2/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,19,23)(H,20,22)/t14-,15+/m0/s1
InChIKeyWWXJQULIFPSKIC-LSDHHAIUSA-N
XLogP1.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 75411546) is (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is CNC(=O)[C@@H](c1ccc(Cl)cc1)N1CCC[C@H]1C(=O)NCCOC.
What is the InChIKey of (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is WWXJQULIFPSKIC-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-19-17(23)15(12-5-7-13(18)8-6-12)21-10-3-4-14(21)16(22)20-9-11-24-2/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,19,23)(H,20,22)/t14-,15+/m0/s1.
What are the key properties of (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 353.85 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 75411546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).