[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C16H18ClNO3 — CID 9018660

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C16H18ClNO3/c1-11(13-5-6-13)18-15(19)10-21-16(20)9-4-12-2-7-14(17)8-3-12/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,18,19)/b9-4+/t11-/m0/s1
InChIKeySTVHDRBEVIRKFU-VKJYCEFSSA-N
MW307.78 g/mol
LogP2.81
Rot. Bonds6

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 9018660) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID9018660
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C16H18ClNO3/c1-11(13-5-6-13)18-15(19)10-21-16(20)9-4-12-2-7-14(17)8-3-12/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,18,19)/b9-4+/t11-/m0/s1
InChIKeySTVHDRBEVIRKFU-VKJYCEFSSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.81
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-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867915
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287623
[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-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 8564719
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289111
[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-[[(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-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516314

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 9018660) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is C[C@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is STVHDRBEVIRKFU-VKJYCEFSSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-11(13-5-6-13)18-15(19)10-21-16(20)9-4-12-2-7-14(17)8-3-12/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,18,19)/b9-4+/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 307.78 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 9018660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).