[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C16H14ClN3O6 — CID 46630226

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCc1cc(NC(=O)C(C)OC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C16H14ClN3O6/c1-9-7-14(19-26-9)18-16(22)10(2)25-15(21)6-4-11-3-5-12(17)13(8-11)20(23)24/h3-8,10H,1-2H3,(H,18,19,22)/b6-4+
InChIKeyGPOMOYHGFMDTHK-GQCTYLIASA-N
MW379.76 g/mol
LogP3.13
Rot. Bonds6

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 46630226) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID46630226
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCc1cc(NC(=O)C(C)OC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C16H14ClN3O6/c1-9-7-14(19-26-9)18-16(22)10(2)25-15(21)6-4-11-3-5-12(17)13(8-11)20(23)24/h3-8,10H,1-2H3,(H,18,19,22)/b6-4+
InChIKeyGPOMOYHGFMDTHK-GQCTYLIASA-N
XLogP3.13
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384931
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 46622916
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8960292
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957203
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3591776
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790636
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7709593
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 8945737
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985657
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881583

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 46630226) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is Cc1cc(NC(=O)C(C)OC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)no1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is GPOMOYHGFMDTHK-GQCTYLIASA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-9-7-14(19-26-9)18-16(22)10(2)25-15(21)6-4-11-3-5-12(17)13(8-11)20(23)24/h3-8,10H,1-2H3,(H,18,19,22)/b6-4+.
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 379.76 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 46630226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).