[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C17H21NO3S — CID 2525676

IUPAC[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC2)cc1
InChIInChI=1S/C17H21NO3S/c1-22-15-9-6-13(7-10-15)8-11-17(20)21-12-16(19)18-14-4-2-3-5-14/h6-11,14H,2-5,12H2,1H3,(H,18,19)/b11-8+
InChIKeyCCOVXRQVIOTFKP-DHZHZOJOSA-N
MW319.43 g/mol
LogP3.02
Rot. Bonds6

About [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 2525676) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID2525676
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC2)cc1
InChIInChI=1S/C17H21NO3S/c1-22-15-9-6-13(7-10-15)8-11-17(20)21-12-16(19)18-14-4-2-3-5-14/h6-11,14H,2-5,12H2,1H3,(H,18,19)/b11-8+
InChIKeyCCOVXRQVIOTFKP-DHZHZOJOSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.02
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-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2400868
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
2-(cyclohexylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2509328
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2525653
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25163664
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629994
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213461
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 6219683
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2397950

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 2525676) is [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC2)cc1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is CCOVXRQVIOTFKP-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-22-15-9-6-13(7-10-15)8-11-17(20)21-12-16(19)18-14-4-2-3-5-14/h6-11,14H,2-5,12H2,1H3,(H,18,19)/b11-8+.
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 319.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 2525676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).