[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

C22H28N2O3 — CID 7580785

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C22H28N2O3/c1-4-20-7-5-6-12-24(20)21(25)15-27-22(26)19(14-23)13-17-8-10-18(11-9-17)16(2)3/h8-11,13,16,20H,4-7,12,15H2,1-3H3/b19-13+/t20-/m0/s1
InChIKeyDQOGTYKKOUQKHJ-ACSPXDACSA-N
MW368.48 g/mol
LogP4.05
Rot. Bonds6

About [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 7580785) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID7580785
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C22H28N2O3/c1-4-20-7-5-6-12-24(20)21(25)15-27-22(26)19(14-23)13-17-8-10-18(11-9-17)16(2)3/h8-11,13,16,20H,4-7,12,15H2,1-3H3/b19-13+/t20-/m0/s1
InChIKeyDQOGTYKKOUQKHJ-ACSPXDACSA-N
XLogP4.05
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880362
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580800
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880486
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2376311
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582069
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880293
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556928
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 119469653

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 7580785) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is CC[C@H]1CCCCN1C(=O)COC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is DQOGTYKKOUQKHJ-ACSPXDACSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-20-7-5-6-12-24(20)21(25)15-27-22(26)19(14-23)13-17-8-10-18(11-9-17)16(2)3/h8-11,13,16,20H,4-7,12,15H2,1-3H3/b19-13+/t20-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 368.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 7580785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).