[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C17H18BrFN2O3 — CID 7972112

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C17H18BrFN2O3/c1-11(2)17(3,10-20)21-15(22)9-24-16(23)7-4-12-8-13(18)5-6-14(12)19/h4-8,11H,9H2,1-3H3,(H,21,22)/b7-4+/t17-/m0/s1
InChIKeyFGFWMVYHDYMFBU-PFWMLDTASA-N
MW397.24 g/mol
LogP3.20
Rot. Bonds6

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 7972112) has the molecular formula C17H18BrFN2O3 and a molecular weight of 397.24 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID7972112
Molecular FormulaC17H18BrFN2O3
Molecular Weight397.24 g/mol
Exact Mass396.05
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C17H18BrFN2O3/c1-11(2)17(3,10-20)21-15(22)9-24-16(23)7-4-12-8-13(18)5-6-14(12)19/h4-8,11H,9H2,1-3H3,(H,21,22)/b7-4+/t17-/m0/s1
InChIKeyFGFWMVYHDYMFBU-PFWMLDTASA-N
XLogP3.20
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.20
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-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867798
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949484
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850638
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872350
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7743048
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971426
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55468965
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55469141
2-(3-bromophenoxy)-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7818301

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 7972112) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is FGFWMVYHDYMFBU-PFWMLDTASA-N. The full InChI is InChI=1S/C17H18BrFN2O3/c1-11(2)17(3,10-20)21-15(22)9-24-16(23)7-4-12-8-13(18)5-6-14(12)19/h4-8,11H,9H2,1-3H3,(H,21,22)/b7-4+/t17-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 397.24 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7972112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).