[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C21H27NO4 — CID 7861225

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H27NO4/c1-16(21(24)22-15-14-17-6-4-3-5-7-17)26-20(23)13-10-18-8-11-19(25-2)12-9-18/h6,8-13,16H,3-5,7,14-15H2,1-2H3,(H,22,24)/b13-10+/t16-/m1/s1
InChIKeyZBTRNJNGWOQLDF-QSOAKEGCSA-N
MW357.45 g/mol
LogP3.65
Rot. Bonds8

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7861225) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7861225
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H27NO4/c1-16(21(24)22-15-14-17-6-4-3-5-7-17)26-20(23)13-10-18-8-11-19(25-2)12-9-18/h6,8-13,16H,3-5,7,14-15H2,1-2H3,(H,22,24)/b13-10+/t16-/m1/s1
InChIKeyZBTRNJNGWOQLDF-QSOAKEGCSA-N
XLogP3.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665170
methyl 4-[(E)-3-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 2528038
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653794
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663494
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 798471
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757627
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549828
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852272
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527403
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736365
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7861225) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is ZBTRNJNGWOQLDF-QSOAKEGCSA-N. The full InChI is InChI=1S/C21H27NO4/c1-16(21(24)22-15-14-17-6-4-3-5-7-17)26-20(23)13-10-18-8-11-19(25-2)12-9-18/h6,8-13,16H,3-5,7,14-15H2,1-2H3,(H,22,24)/b13-10+/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 357.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7861225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).