[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C16H20ClNO3 — CID 2512231

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC(C)CCNC(=O)COC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-12(2)8-9-18-15(19)11-21-16(20)7-6-13-4-3-5-14(17)10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,19)/b7-6+
InChIKeyLCGGXVXWGDNQJK-VOTSOKGWSA-N
MW309.79 g/mol
LogP3.06
Rot. Bonds7

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

[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 2512231) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID2512231
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC(C)CCNC(=O)COC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-12(2)8-9-18-15(19)11-21-16(20)7-6-13-4-3-5-14(17)10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,19)/b7-6+
InChIKeyLCGGXVXWGDNQJK-VOTSOKGWSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.06
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-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286149
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286165
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997165
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603922
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4591582
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35963987
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541348
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 2512231) is [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is CC(C)CCNC(=O)COC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is LCGGXVXWGDNQJK-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-12(2)8-9-18-15(19)11-21-16(20)7-6-13-4-3-5-14(17)10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,19)/b7-6+.
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 309.79 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2512231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).