[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

C20H27NO3 — CID 8936848

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C20H27NO3/c1-15-9-7-8-10-17(15)13-14-19(22)24-16(2)20(23)21-18-11-5-3-4-6-12-18/h7-10,13-14,16,18H,3-6,11-12H2,1-2H3,(H,21,23)/b14-13+/t16-/m0/s1
InChIKeyJLUCSXVSJSUCGA-VUSFMPOISA-N
MW329.44 g/mol
LogP3.78
Rot. Bonds5

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 8936848) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID8936848
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C20H27NO3/c1-15-9-7-8-10-17(15)13-14-19(22)24-16(2)20(23)21-18-11-5-3-4-6-12-18/h7-10,13-14,16,18H,3-6,11-12H2,1-2H3,(H,21,23)/b14-13+/t16-/m0/s1
InChIKeyJLUCSXVSJSUCGA-VUSFMPOISA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.78
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

[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 42986018
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849956
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974951
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974959
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322137
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938117
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022320
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485930
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322242
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 8936848) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is JLUCSXVSJSUCGA-VUSFMPOISA-N. The full InChI is InChI=1S/C20H27NO3/c1-15-9-7-8-10-17(15)13-14-19(22)24-16(2)20(23)21-18-11-5-3-4-6-12-18/h7-10,13-14,16,18H,3-6,11-12H2,1-2H3,(H,21,23)/b14-13+/t16-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 329.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8936848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).