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

C15H18ClN3O4 — CID 18885866

IUPAC1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C15H18ClN3O4/c1-15(2,3)18-8-9(6-13(18)20)14(21)17-11-5-4-10(16)7-12(11)19(22)23/h4-5,7,9H,6,8H2,1-3H3,(H,17,21)
InChIKeyMHADKJKOCONFEZ-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.83
Rot. Bonds3

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

1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 18885866) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID18885866
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C15H18ClN3O4/c1-15(2,3)18-8-9(6-13(18)20)14(21)17-11-5-4-10(16)7-12(11)19(22)23/h4-5,7,9H,6,8H2,1-3H3,(H,17,21)
InChIKeyMHADKJKOCONFEZ-UHFFFAOYSA-N
XLogP2.83
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 18885866) is 1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1=O.
What is the InChIKey of 1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MHADKJKOCONFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c1-15(2,3)18-8-9(6-13(18)20)14(21)17-11-5-4-10(16)7-12(11)19(22)23/h4-5,7,9H,6,8H2,1-3H3,(H,17,21).
What are the key properties of 1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 339.78 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 18885866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).