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

C15H13N3O6 — CID 875621

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1cc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H13N3O6/c1-10-8-13(17-24-10)16-14(19)9-23-15(20)7-4-11-2-5-12(6-3-11)18(21)22/h2-8H,9H2,1H3,(H,16,17,19)/b7-4+
InChIKeyBGCJWFPTDYFRSO-QPJJXVBHSA-N
MW331.28 g/mol
LogP2.09
Rot. Bonds6

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

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 875621) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID875621
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1cc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H13N3O6/c1-10-8-13(17-24-10)16-14(19)9-23-15(20)7-4-11-2-5-12(6-3-11)18(21)22/h2-8H,9H2,1H3,(H,16,17,19)/b7-4+
InChIKeyBGCJWFPTDYFRSO-QPJJXVBHSA-N
XLogP2.09
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.09
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

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613457
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5025712
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542383
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953262
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 875621) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is Cc1cc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is BGCJWFPTDYFRSO-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-10-8-13(17-24-10)16-14(19)9-23-15(20)7-4-11-2-5-12(6-3-11)18(21)22/h2-8H,9H2,1H3,(H,16,17,19)/b7-4+.
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 331.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 875621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).