tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate

C15H19N3O5 — CID 156663121

IUPACtert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H19N3O5/c1-15(2,3)23-14(20)16-10-7-13(19)17(9-10)11-5-4-6-12(8-11)18(21)22/h4-6,8,10H,7,9H2,1-3H3,(H,16,20)
InChIKeyFOFLQJNERJAFPB-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 156663121) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
PubChem CID156663121
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H19N3O5/c1-15(2,3)23-14(20)16-10-7-13(19)17(9-10)11-5-4-6-12(8-11)18(21)22/h4-6,8,10H,7,9H2,1-3H3,(H,16,20)
InChIKeyFOFLQJNERJAFPB-UHFFFAOYSA-N
XLogP2.22
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.22
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'}

Analyze tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7548189
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7255372
N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7255032
N,1-bis(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3118870
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
(Z)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7255208
(Z)-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16822197
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865586
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
CID 162016145
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
CID 143194029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate (CID 156663121) is tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is FOFLQJNERJAFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-15(2,3)23-14(20)16-10-7-13(19)17(9-10)11-5-4-6-12(8-11)18(21)22/h4-6,8,10H,7,9H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 321.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 156663121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).