2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide

C16H21FN4O4 — CID 3230357

IUPAC2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)C1CCCN1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21FN4O4/c1-16(2,3)19-14(22)12-5-4-8-20(12)15(23)18-10-6-7-11(17)13(9-10)21(24)25/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,23)(H,19,22)
InChIKeyKOYDEURSWHPRRJ-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.64
Rot. Bonds3

About 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide

2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 3230357) has the molecular formula C16H21FN4O4 and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID3230357
Molecular FormulaC16H21FN4O4
Molecular Weight352.37 g/mol
Exact Mass352.15
IUPAC Name2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)C1CCCN1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21FN4O4/c1-16(2,3)19-14(22)12-5-4-8-20(12)15(23)18-10-6-7-11(17)13(9-10)21(24)25/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,23)(H,19,22)
InChIKeyKOYDEURSWHPRRJ-UHFFFAOYSA-N
XLogP2.64
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
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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Related Compounds

(2R)-2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 1443606
2-N-tert-butyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3697683
N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240550
(2S)-2-N-tert-butyl-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468915
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
(2S)-2-N-tert-butyl-1-N-(2,6-dimethylphenyl)pyrrolidine-1,2-dicarboxamide
CID 1443541
4-N-(4-fluoro-3-nitrophenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 7478520
2-N-tert-butyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230177
(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62316004
(2R)-1-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104979945
2-N-cyclopropyl-1-N-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 78877015
1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide (CID 3230357) is 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide is CC(C)(C)NC(=O)C1CCCN1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is KOYDEURSWHPRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O4/c1-16(2,3)19-14(22)12-5-4-8-20(12)15(23)18-10-6-7-11(17)13(9-10)21(24)25/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,23)(H,19,22).
What are the key properties of 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 352.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 3230357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).