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

C18H19BrN2O3 — CID 7881454

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-12-3-4-13(15(19)9-12)5-8-17(23)24-10-16(22)21-18(2,11-20)14-6-7-14/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,21,22)/b8-5+/t18-/m1/s1
InChIKeyNAYJLUROVOHYFQ-KRZKXXONSA-N
MW391.27 g/mol
LogP3.12
Rot. Bonds6

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

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 7881454) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID7881454
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-12-3-4-13(15(19)9-12)5-8-17(23)24-10-16(22)21-18(2,11-20)14-6-7-14/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,21,22)/b8-5+/t18-/m1/s1
InChIKeyNAYJLUROVOHYFQ-KRZKXXONSA-N
XLogP3.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787976
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705135
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354781
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881486
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7835237
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190398
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912031
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881494
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,4-dimethylanilino)acetamide
CID 37473194
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726040
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660823
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881484

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 7881454) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c(Br)c1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is NAYJLUROVOHYFQ-KRZKXXONSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-12-3-4-13(15(19)9-12)5-8-17(23)24-10-16(22)21-18(2,11-20)14-6-7-14/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,21,22)/b8-5+/t18-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 391.27 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7881454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).