[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate

C13H14ClNO3 — CID 5137847

IUPAC[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
SMILESCN(C)C(=O)COC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-15(2)12(16)9-18-13(17)7-6-10-4-3-5-11(14)8-10/h3-8H,9H2,1-2H3
InChIKeyUGVSUDNRKIHWSD-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.98
Rot. Bonds4

About [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate

[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate (PubChem CID 5137847) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
PubChem CID5137847
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
SMILESCN(C)C(=O)COC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-15(2)12(16)9-18-13(17)7-6-10-4-3-5-11(14)8-10/h3-8H,9H2,1-2H3
InChIKeyUGVSUDNRKIHWSD-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.98
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

[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9285965
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286063
[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512619
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286149
(4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate
CID 71954033
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512231
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568737
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605010
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate (CID 5137847) is [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate is CN(C)C(=O)COC(=O)C=Cc1cccc(Cl)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is UGVSUDNRKIHWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-15(2)12(16)9-18-13(17)7-6-10-4-3-5-11(14)8-10/h3-8H,9H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate?
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 267.71 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 5137847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).