methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate

C18H17N3O6 — CID 1197485

IUPACmethyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C2CC2)n1
InChIInChI=1S/C18H17N3O6/c1-26-18(23)15-11-27-16(19-15)10-20(13-7-8-13)17(22)9-4-12-2-5-14(6-3-12)21(24)25/h2-6,9,11,13H,7-8,10H2,1H3/b9-4+
InChIKeyZBXWNUFBILPKGC-RUDMXATFSA-N
MW371.35 g/mol
LogP2.57
Rot. Bonds7

About methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 1197485) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID1197485
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Namemethyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C2CC2)n1
InChIInChI=1S/C18H17N3O6/c1-26-18(23)15-11-27-16(19-15)10-20(13-7-8-13)17(22)9-4-12-2-5-14(6-3-12)21(24)25/h2-6,9,11,13H,7-8,10H2,1H3/b9-4+
InChIKeyZBXWNUFBILPKGC-RUDMXATFSA-N
XLogP2.57
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4319931
methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate
CID 42766600
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34178930
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197489
(E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 90554786
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 18817920
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
2-[[acetyl(cyclopropyl)amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 810603
methyl 2-[[cyclohexyl-[(2-ethoxyphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197711
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3316075
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 43595987

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate (CID 1197485) is methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C2CC2)n1.
What is the InChIKey of methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is ZBXWNUFBILPKGC-RUDMXATFSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-26-18(23)15-11-27-16(19-15)10-20(13-7-8-13)17(22)9-4-12-2-5-14(6-3-12)21(24)25/h2-6,9,11,13H,7-8,10H2,1H3/b9-4+.
What are the key properties of methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 371.35 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 1197485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).