1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C16H21N3O5 — CID 17081161

IUPAC1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C16H21N3O5/c1-16(2,3)18-9-10(7-14(18)20)15(21)17-12-6-5-11(19(22)23)8-13(12)24-4/h5-6,8,10H,7,9H2,1-4H3,(H,17,21)
InChIKeySVGODKSPRZTKCG-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.19
Rot. Bonds4

About 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17081161) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17081161
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C16H21N3O5/c1-16(2,3)18-9-10(7-14(18)20)15(21)17-12-6-5-11(19(22)23)8-13(12)24-4/h5-6,8,10H,7,9H2,1-4H3,(H,17,21)
InChIKeySVGODKSPRZTKCG-UHFFFAOYSA-N
XLogP2.19
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.19
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

1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885866
N-(2-methoxy-4-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108745144
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108767439
(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352493
1-cyclopropyl-N-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 71944436
1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879726
1-cyclopentyl-N-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081334
(3S)-N-(2-chloro-4-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364849
(3S)-N-(2,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056575
N-(2-methoxy-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 63007363
(3R)-1-[(2R)-1-methoxypropan-2-yl]-N-(2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364965
(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056567

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 17081161) is 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SVGODKSPRZTKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-16(2,3)18-9-10(7-14(18)20)15(21)17-12-6-5-11(19(22)23)8-13(12)24-4/h5-6,8,10H,7,9H2,1-4H3,(H,17,21).
What are the key properties of 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17081161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).