[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C16H20ClNO3 — CID 7867915

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-11(2)12(3)18-15(19)10-21-16(20)9-6-13-4-7-14(17)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,18,19)/b9-6+/t12-/m1/s1
InChIKeyQVEJWYCRJZCMAZ-UVMWJGKXSA-N
MW309.79 g/mol
LogP3.06
Rot. Bonds6

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7867915) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7867915
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-11(2)12(3)18-15(19)10-21-16(20)9-6-13-4-7-14(17)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,18,19)/b9-6+/t12-/m1/s1
InChIKeyQVEJWYCRJZCMAZ-UVMWJGKXSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355471
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018660
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 5148320
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516106
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516265
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874167
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516314
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 16579402
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883352

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7867915) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is CC(C)[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is QVEJWYCRJZCMAZ-UVMWJGKXSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11(2)12(3)18-15(19)10-21-16(20)9-6-13-4-7-14(17)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,18,19)/b9-6+/t12-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 309.79 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7867915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).