[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate

C17H19N3O5 — CID 18103073

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H19N3O5/c1-12(16(21)18-9-8-13-6-4-3-5-7-13)25-17(22)15-10-14(20(23)24)11-19(15)2/h3-7,10-12H,8-9H2,1-2H3,(H,18,21)
InChIKeyLWYGLEKKZBKVPM-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.84
Rot. Bonds7

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18103073) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18103073
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H19N3O5/c1-12(16(21)18-9-8-13-6-4-3-5-7-13)25-17(22)15-10-14(20(23)24)11-19(15)2/h3-7,10-12H,8-9H2,1-2H3,(H,18,21)
InChIKeyLWYGLEKKZBKVPM-UHFFFAOYSA-N
XLogP1.84
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.84
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'}

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Related Compounds

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103084
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103085
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102883
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102963
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 8994246
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531419
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 43817614
(2R)-2-(2-formyl-4-nitrophenoxy)-N-(2-phenylethyl)propanamide
CID 8733195
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103039
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951770
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
N-[(1R)-1,2-diphenylethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 32914872

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18103073) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate is CC(OC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is LWYGLEKKZBKVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-12(16(21)18-9-8-13-6-4-3-5-7-13)25-17(22)15-10-14(20(23)24)11-19(15)2/h3-7,10-12H,8-9H2,1-2H3,(H,18,21).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18103073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).