[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C17H17N3O5 — CID 18103039

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OC(C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C17H17N3O5/c1-19-10-13(20(23)24)9-14(19)17(22)25-15(11-5-3-2-4-6-11)16(21)18-12-7-8-12/h2-6,9-10,12,15H,7-8H2,1H3,(H,18,21)
InChIKeyJIZJZODCRHKZCQ-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.11
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18103039) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18103039
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OC(C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C17H17N3O5/c1-19-10-13(20(23)24)9-14(19)17(22)25-15(11-5-3-2-4-6-11)16(21)18-12-7-8-12/h2-6,9-10,12,15H,7-8H2,1H3,(H,18,21)
InChIKeyJIZJZODCRHKZCQ-UHFFFAOYSA-N
XLogP2.11
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate 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

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 27721867
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate
CID 18199286
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methylindole-3-carboxylate
CID 46827409
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103073
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102963
[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 51687837
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46824469
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 18198888
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 18198939
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 8603248

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18103039) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate is Cn1cc([N+](=O)[O-])cc1C(=O)OC(C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is JIZJZODCRHKZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-19-10-13(20(23)24)9-14(19)17(22)25-15(11-5-3-2-4-6-11)16(21)18-12-7-8-12/h2-6,9-10,12,15H,7-8H2,1H3,(H,18,21).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18103039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).