methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate

C13H14ClNO3 — CID 10333218

IUPACmethyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H14ClNO3/c1-10(13(17)18-2)15(12(16)8-14)9-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyFTTVOSBVINKVFS-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.94
Rot. Bonds5

About methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate

methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate (PubChem CID 10333218) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate
PubChem CID10333218
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H14ClNO3/c1-10(13(17)18-2)15(12(16)8-14)9-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyFTTVOSBVINKVFS-UHFFFAOYSA-N
XLogP1.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate?
The IUPAC name of methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate (CID 10333218) is methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate?
The canonical SMILES for methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate is C=C(C(=O)OC)N(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate?
The InChIKey is FTTVOSBVINKVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-10(13(17)18-2)15(12(16)8-14)9-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3.
What are the key properties of methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate?
methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate has a molecular weight of 267.71 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(2-chloroacetyl)amino]prop-2-enoate is sourced from PubChem (CID 10333218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).