methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C10H9ClFNO2 — CID 138502953

IUPACmethyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(N)=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO2/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6/h2-5H,13H2,1H3/b9-5-
InChIKeyCXBTVETXAZRXFA-UITAMQMPSA-N
MW229.64 g/mol
LogP1.95
Rot. Bonds2

About methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate

methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 138502953) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID138502953
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Namemethyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(N)=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO2/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6/h2-5H,13H2,1H3/b9-5-
InChIKeyCXBTVETXAZRXFA-UITAMQMPSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 138502953) is methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate is COC(=O)/C(N)=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is CXBTVETXAZRXFA-UITAMQMPSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6/h2-5H,13H2,1H3/b9-5-.
What are the key properties of methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 229.64 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 138502953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).