(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide

C16H22N4O4 — CID 95312226

IUPAC(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN1C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O4/c1-18(2)16(22)14-8-5-11-19(14)15(21)9-10-17-12-6-3-4-7-13(12)20(23)24/h3-4,6-7,14,17H,5,8-11H2,1-2H3/t14-/m1/s1
InChIKeyQTCJFFXUKGABMW-CQSZACIVSA-N
MW334.38 g/mol
LogP1.48
Rot. Bonds6

About (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide

(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 95312226) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID95312226
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN1C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O4/c1-18(2)16(22)14-8-5-11-19(14)15(21)9-10-17-12-6-3-4-7-13(12)20(23)24/h3-4,6-7,14,17H,5,8-11H2,1-2H3/t14-/m1/s1
InChIKeyQTCJFFXUKGABMW-CQSZACIVSA-N
XLogP1.48
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.48
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-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 51328959
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-[3-(2-methylanilino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356114
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119593457
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42925962
2-N,2-N-dimethyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015936
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide (CID 95312226) is (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide is CN(C)C(=O)[C@H]1CCCN1C(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QTCJFFXUKGABMW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-18(2)16(22)14-8-5-11-19(14)15(21)9-10-17-12-6-3-4-7-13(12)20(23)24/h3-4,6-7,14,17H,5,8-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide?
(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95312226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).