[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate

C17H19N3O6 — CID 18103084

IUPAC[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCOc1ccccc1CNC(=O)C(C)OC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C17H19N3O6/c1-11(16(21)18-9-12-6-4-5-7-15(12)25-3)26-17(22)14-8-13(20(23)24)10-19(14)2/h4-8,10-11H,9H2,1-3H3,(H,18,21)
InChIKeyDARZUSWVXRVSNP-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.80
Rot. Bonds7

About [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18103084) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18103084
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCOc1ccccc1CNC(=O)C(C)OC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C17H19N3O6/c1-11(16(21)18-9-12-6-4-5-7-15(12)25-3)26-17(22)14-8-13(20(23)24)10-19(14)2/h4-8,10-11H,9H2,1-3H3,(H,18,21)
InChIKeyDARZUSWVXRVSNP-UHFFFAOYSA-N
XLogP1.80
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103085
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103073
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463160
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531419
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102963
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975121
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421267
N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 62950260
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625482
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975522
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664630

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18103084) is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate is COc1ccccc1CNC(=O)C(C)OC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is DARZUSWVXRVSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-11(16(21)18-9-12-6-4-5-7-15(12)25-3)26-17(22)14-8-13(20(23)24)10-19(14)2/h4-8,10-11H,9H2,1-3H3,(H,18,21).
What are the key properties of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18103084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).