(3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

C15H18ClN3O5 — CID 9364849

IUPAC(3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOC[C@H](C)N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1=O
InChIInChI=1S/C15H18ClN3O5/c1-9(8-24-2)18-7-10(5-14(18)20)15(21)17-13-4-3-11(19(22)23)6-12(13)16/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,21)/t9-,10-/m0/s1
InChIKeyFDHGVUBFJZFSJM-UWVGGRQHSA-N
MW355.78 g/mol
LogP2.07
Rot. Bonds6

About (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9364849) has the molecular formula C15H18ClN3O5 and a molecular weight of 355.78 g/mol. Its IUPAC name is (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID9364849
Molecular FormulaC15H18ClN3O5
Molecular Weight355.78 g/mol
Exact Mass355.09
IUPAC Name(3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOC[C@H](C)N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1=O
InChIInChI=1S/C15H18ClN3O5/c1-9(8-24-2)18-7-10(5-14(18)20)15(21)17-13-4-3-11(19(22)23)6-12(13)16/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,21)/t9-,10-/m0/s1
InChIKeyFDHGVUBFJZFSJM-UWVGGRQHSA-N
XLogP2.07
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(2R)-1-methoxypropan-2-yl]-N-(2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364965
(3R)-1-[(2S)-1-methoxypropan-2-yl]-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 41066157
(3S)-N-(2-chlorophenyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365110
(3S)-N-(2-chlorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365109
(3R)-N-(4-methoxy-2-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365035
(3R)-N-(2,3-dichlorophenyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365195
(3R)-1-[(2R)-1-methoxypropan-2-yl]-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9365248
(3S)-N-(5-chloro-2-methoxyphenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365005
N-(2,4-difluorophenyl)-1-(1-methoxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17187461
(3S)-N-(4-bromo-2-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365085
(3R)-N-(3,5-dimethylphenyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7449876
(3S)-N-(3-chlorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41066163

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 9364849) is (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is COC[C@H](C)N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1=O.
What is the InChIKey of (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FDHGVUBFJZFSJM-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H18ClN3O5/c1-9(8-24-2)18-7-10(5-14(18)20)15(21)17-13-4-3-11(19(22)23)6-12(13)16/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,21)/t9-,10-/m0/s1.
What are the key properties of (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 355.78 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9364849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).