ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate

C13H16ClNO3 — CID 91208908

IUPACethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate
SMILESCCOC(=O)CC=C(NOC)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-3-18-13(16)9-8-12(15-17-2)10-4-6-11(14)7-5-10/h4-8,15H,3,9H2,1-2H3
InChIKeyVZNRUQPYFGMRHU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.79
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate

ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate (PubChem CID 91208908) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate
PubChem CID91208908
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nameethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate
SMILESCCOC(=O)CC=C(NOC)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-3-18-13(16)9-8-12(15-17-2)10-4-6-11(14)7-5-10/h4-8,15H,3,9H2,1-2H3
InChIKeyVZNRUQPYFGMRHU-UHFFFAOYSA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)-1,2-oxazol-5-ol
CID 5056057
Ethyl 3-amino-3-(4-chlorophenyl)acrylate
CID 100999922
Ethyl (2z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate
CID 101454201
Ethyl 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoate
CID 15056668
methyl (Z)-3-amino-3-(4-chlorophenyl)prop-2-enoate
CID 21201226
tert-butyl (E)-3-(2-chlorophenyl)-3-(methoxyamino)prop-2-enoate
CID 56614394
2-(Dimethylamino)ethyl 2-[1-(4-chlorophenyl)ethenylamino]oxyacetate
CID 56978020
N-[1-(4-chlorophenyl)ethenylamino]oxyacetamide
CID 56990726
Methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57004507
Propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57042460
3-[1-(4-Chlorophenyl)prop-1-enylamino]oxypropanoic acid
CID 57055646
Methyl 2-[1-(4-chlorophenyl)ethenylamino]oxyacetate
CID 57056971

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate (CID 91208908) is ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate is CCOC(=O)CC=C(NOC)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate?
The InChIKey is VZNRUQPYFGMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-18-13(16)9-8-12(15-17-2)10-4-6-11(14)7-5-10/h4-8,15H,3,9H2,1-2H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate?
ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate has a molecular weight of 269.73 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate is sourced from PubChem (CID 91208908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).