methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate

C15H17ClFNO3 — CID 76879998

IUPACmethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C=Cc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C15H17ClFNO3/c1-10(2)18(9-15(20)21-3)14(19)7-5-11-4-6-13(17)12(16)8-11/h4-8,10H,9H2,1-3H3
InChIKeyLGVHZZZPESWSDL-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate

methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate (PubChem CID 76879998) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
PubChem CID76879998
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Namemethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C=Cc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C15H17ClFNO3/c1-10(2)18(9-15(20)21-3)14(19)7-5-11-4-6-13(17)12(16)8-11/h4-8,10H,9H2,1-3H3
InChIKeyLGVHZZZPESWSDL-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76880000
ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
CID 76912232
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
methyl 2-[(4-chloro-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 103876685
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
CID 54942077
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022659
methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 54942022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate (CID 76879998) is methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate is COC(=O)CN(C(=O)C=Cc1ccc(F)c(Cl)c1)C(C)C.
What is the InChIKey of methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate?
The InChIKey is LGVHZZZPESWSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-10(2)18(9-15(20)21-3)14(19)7-5-11-4-6-13(17)12(16)8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate?
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate has a molecular weight of 313.76 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate is sourced from PubChem (CID 76879998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).