(2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide

C15H19N5O5 — CID 95149524

IUPAC(2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N5O5/c1-16-14(22)12-6-3-7-19(12)13(21)9-17-15(23)18-10-4-2-5-11(8-10)20(24)25/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,16,22)(H2,17,18,23)/t12-/m0/s1
InChIKeyNMNNZPLXFMAHRR-LBPRGKRZSA-N
MW349.35 g/mol
LogP0.45
Rot. Bonds5

About (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 95149524) has the molecular formula C15H19N5O5 and a molecular weight of 349.35 g/mol. Its IUPAC name is (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide
PubChem CID95149524
Molecular FormulaC15H19N5O5
Molecular Weight349.35 g/mol
Exact Mass349.14
IUPAC Name(2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N5O5/c1-16-14(22)12-6-3-7-19(12)13(21)9-17-15(23)18-10-4-2-5-11(8-10)20(24)25/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,16,22)(H2,17,18,23)/t12-/m0/s1
InChIKeyNMNNZPLXFMAHRR-LBPRGKRZSA-N
XLogP0.45
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.45
H-Bond Donors ≤ 53
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

(2R)-1-[2-[(4-chlorophenyl)carbamoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 95330581
(2S)-1-[2-[(3,5-difluorophenyl)carbamoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 95319810
2-N-cyclopropyl-1-N-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 78877015
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
CID 47085310
(2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 51937572
(2R)-1-[(3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 29286120
N-methyl-4-[(3-nitrophenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 60600666
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894
2-(3-hydroxypropyl)-N-(3-nitrophenyl)pyrrolidine-1-carboxamide
CID 62468286

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide (CID 95149524) is (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is NMNNZPLXFMAHRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N5O5/c1-16-14(22)12-6-3-7-19(12)13(21)9-17-15(23)18-10-4-2-5-11(8-10)20(24)25/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,16,22)(H2,17,18,23)/t12-/m0/s1.
What are the key properties of (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-[2-[(3-nitrophenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95149524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).