[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C19H18ClNO3 — CID 2348191

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-14(16-5-3-2-4-6-16)21-18(22)13-24-19(23)12-9-15-7-10-17(20)11-8-15/h2-12,14H,13H2,1H3,(H,21,22)/b12-9+/t14-/m1/s1
InChIKeyPBXMKEHOJKYEJQ-BRADTZPFSA-N
MW343.81 g/mol
LogP3.77
Rot. Bonds6

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2348191) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2348191
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-14(16-5-3-2-4-6-16)21-18(22)13-24-19(23)12-9-15-7-10-17(20)11-8-15/h2-12,14H,13H2,1H3,(H,21,22)/b12-9+/t14-/m1/s1
InChIKeyPBXMKEHOJKYEJQ-BRADTZPFSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.77
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-oxo-2-(1-phenylethylamino)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 5148320
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883352
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883354
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7787075
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867915
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2342829
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 42903738
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[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-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 39882351
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516106

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2348191) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is PBXMKEHOJKYEJQ-BRADTZPFSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-14(16-5-3-2-4-6-16)21-18(22)13-24-19(23)12-9-15-7-10-17(20)11-8-15/h2-12,14H,13H2,1H3,(H,21,22)/b12-9+/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 343.81 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2348191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).