methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate

C13H14ClNO4 — CID 102356900

IUPACmethyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO4/c1-8(12(16)18-2)11(15-13(17)19-3)9-4-6-10(14)7-5-9/h4-7,11H,1H2,2-3H3,(H,15,17)
InChIKeyGZFNRLPCSMEZEX-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.47
Rot. Bonds4

About methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate

methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate (PubChem CID 102356900) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
PubChem CID102356900
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namemethyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO4/c1-8(12(16)18-2)11(15-13(17)19-3)9-4-6-10(14)7-5-9/h4-7,11H,1H2,2-3H3,(H,15,17)
InChIKeyGZFNRLPCSMEZEX-UHFFFAOYSA-N
XLogP2.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate
CID 101421926
1-O-ethyl 5-O-methyl (3R)-3-(4-chlorophenyl)-2,4-dimethylidenepentanedioate
CID 72701496
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate
CID 154707568
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate
CID 132537039
methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
CID 101412888
1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403201
methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
CID 102577181
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673
methyl N-[[2-(2-benzoylhydrazinyl)-1-(4-chlorophenyl)-2-oxoethyl]amino]carbamate
CID 100965257

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate (CID 102356900) is methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate is C=C(C(=O)OC)C(NC(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate?
The InChIKey is GZFNRLPCSMEZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-8(12(16)18-2)11(15-13(17)19-3)9-4-6-10(14)7-5-9/h4-7,11H,1H2,2-3H3,(H,15,17).
What are the key properties of methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate?
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate has a molecular weight of 283.71 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate is sourced from PubChem (CID 102356900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).