1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide

C16H20N4O4 — CID 86924991

IUPAC1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
SMILESNC(=O)c1ccc(CN2CCCC2C(=O)NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4/c17-15(21)10-3-4-11(14(8-10)20(23)24)9-19-7-1-2-13(19)16(22)18-12-5-6-12/h3-4,8,12-13H,1-2,5-7,9H2,(H2,17,21)(H,18,22)
InChIKeyORXQYWNGUHSYCR-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.94
Rot. Bonds6

About 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide

1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide (PubChem CID 86924991) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
PubChem CID86924991
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
SMILESNC(=O)c1ccc(CN2CCCC2C(=O)NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4/c17-15(21)10-3-4-11(14(8-10)20(23)24)9-19-7-1-2-13(19)16(22)18-12-5-6-12/h3-4,8,12-13H,1-2,5-7,9H2,(H2,17,21)(H,18,22)
InChIKeyORXQYWNGUHSYCR-UHFFFAOYSA-N
XLogP0.94
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
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

4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 124734269
4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 98762367
4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 34702123
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
CID 43400441
4-ethyl-3-nitrobenzamide
CID 57169483
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 97256310

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide (CID 86924991) is 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide is NC(=O)c1ccc(CN2CCCC2C(=O)NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide?
The InChIKey is ORXQYWNGUHSYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c17-15(21)10-3-4-11(14(8-10)20(23)24)9-19-7-1-2-13(19)16(22)18-12-5-6-12/h3-4,8,12-13H,1-2,5-7,9H2,(H2,17,21)(H,18,22).
What are the key properties of 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide?
1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide is sourced from PubChem (CID 86924991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).