[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C20H27NO4 — CID 7794046

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1
InChIInChI=1S/C20H27NO4/c1-15(20(23)21-14-17-7-4-3-5-8-17)25-19(22)12-11-16-9-6-10-18(13-16)24-2/h6,9-13,15,17H,3-5,7-8,14H2,1-2H3,(H,21,23)/b12-11+/t15-/m0/s1
InChIKeyLIBZHSUKKJSTCM-RUMSDORHSA-N
MW345.44 g/mol
LogP3.34
Rot. Bonds7

About [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7794046) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7794046
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1
InChIInChI=1S/C20H27NO4/c1-15(20(23)21-14-17-7-4-3-5-8-17)25-19(22)12-11-16-9-6-10-18(13-16)24-2/h6,9-13,15,17H,3-5,7-8,14H2,1-2H3,(H,21,23)/b12-11+/t15-/m0/s1
InChIKeyLIBZHSUKKJSTCM-RUMSDORHSA-N
XLogP3.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.34
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

[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808462
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665694
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7952663
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794034
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604943
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 55416921
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604954
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
(E)-N-cyclododecyl-3-(3-methoxyphenyl)prop-2-enamide
CID 27396979
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322242
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604837
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794076

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 7794046) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is LIBZHSUKKJSTCM-RUMSDORHSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15(20(23)21-14-17-7-4-3-5-8-17)25-19(22)12-11-16-9-6-10-18(13-16)24-2/h6,9-13,15,17H,3-5,7-8,14H2,1-2H3,(H,21,23)/b12-11+/t15-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 345.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7794046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).