(2-chlorophenyl)methyl (E)-4-aminobut-2-enoate

C11H12ClNO2 — CID 150950859

IUPAC(2-chlorophenyl)methyl (E)-4-aminobut-2-enoate
SMILESNC/C=C/C(=O)OCc1ccccc1Cl
InChIInChI=1S/C11H12ClNO2/c12-10-5-2-1-4-9(10)8-15-11(14)6-3-7-13/h1-6H,7-8,13H2/b6-3+
InChIKeyLKBINMHPWJTYKI-ZZXKWVIFSA-N
MW225.68 g/mol
LogP1.90
Rot. Bonds4

About (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate

(2-chlorophenyl)methyl (E)-4-aminobut-2-enoate (PubChem CID 150950859) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl (E)-4-aminobut-2-enoate
PubChem CID150950859
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name(2-chlorophenyl)methyl (E)-4-aminobut-2-enoate
SMILESNC/C=C/C(=O)OCc1ccccc1Cl
InChIInChI=1S/C11H12ClNO2/c12-10-5-2-1-4-9(10)8-15-11(14)6-3-7-13/h1-6H,7-8,13H2/b6-3+
InChIKeyLKBINMHPWJTYKI-ZZXKWVIFSA-N
XLogP1.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.90
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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Related Compounds

(2-chlorophenyl)methyl 2-aminoacetate
CID 54593146
(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7574706
(2-chlorophenyl)methyl (2S)-3-amino-2-hydroxypropanoate
CID 107837533
(2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
CID 6434810
(2-chlorophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525379
(E)-4-(2-chlorophenyl)but-2-en-1-amine
CID 105439817
(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
CID 107774129
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
(2-chlorophenyl)methyl (2S)-2-amino-4-hydroxybutanoate
CID 107825335
(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797
(4-fluorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3526396

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate?
The IUPAC name of (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate (CID 150950859) is (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate.
What is the SMILES notation for (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate?
The canonical SMILES for (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate is NC/C=C/C(=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate?
The InChIKey is LKBINMHPWJTYKI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-10-5-2-1-4-9(10)8-15-11(14)6-3-7-13/h1-6H,7-8,13H2/b6-3+.
What are the key properties of (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate?
(2-chlorophenyl)methyl (E)-4-aminobut-2-enoate has a molecular weight of 225.68 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl (E)-4-aminobut-2-enoate is sourced from PubChem (CID 150950859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).