(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C20H21N3O5 — CID 9056606

IUPAC(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Nc2cc(C)cc(C)c2)CC1=O
InChIInChI=1S/C20H21N3O5/c1-12-6-13(2)8-15(7-12)21-20(25)14-9-19(24)22(11-14)17-5-4-16(23(26)27)10-18(17)28-3/h4-8,10,14H,9,11H2,1-3H3,(H,21,25)/t14-/m1/s1
InChIKeyONVHHOQKUROLNA-CQSZACIVSA-N
MW383.40 g/mol
LogP3.21
Rot. Bonds5

About (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9056606) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9056606
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Nc2cc(C)cc(C)c2)CC1=O
InChIInChI=1S/C20H21N3O5/c1-12-6-13(2)8-15(7-12)21-20(25)14-9-19(24)22(11-14)17-5-4-16(23(26)27)10-18(17)28-3/h4-8,10,14H,9,11H2,1-3H3,(H,21,25)/t14-/m1/s1
InChIKeyONVHHOQKUROLNA-CQSZACIVSA-N
XLogP3.21
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.21
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

(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056567
(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056569
(3S)-N-(2,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056575
1-(2-methoxy-5-methylphenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43025512
(3R)-N-benzyl-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056588
N-(2-chloro-5-nitrophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191888
1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191894
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351512
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
(3R)-1-(2,4-dimethoxyphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40720280
(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057676
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 9056606) is (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Nc2cc(C)cc(C)c2)CC1=O.
What is the InChIKey of (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ONVHHOQKUROLNA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-6-13(2)8-15(7-12)21-20(25)14-9-19(24)22(11-14)17-5-4-16(23(26)27)10-18(17)28-3/h4-8,10,14H,9,11H2,1-3H3,(H,21,25)/t14-/m1/s1.
What are the key properties of (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9056606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).