[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C22H29NO5 — CID 8665170

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc(OC)c1
InChIInChI=1S/C22H29NO5/c1-16(22(25)23-12-11-17-7-5-4-6-8-17)28-21(24)10-9-18-13-19(26-2)15-20(14-18)27-3/h7,9-10,13-16H,4-6,8,11-12H2,1-3H3,(H,23,25)/b10-9+/t16-/m1/s1
InChIKeyMYVWYRWZFRWHJL-ZNFPLGDCSA-N
MW387.48 g/mol
LogP3.66
Rot. Bonds9

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665170) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665170
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc(OC)c1
InChIInChI=1S/C22H29NO5/c1-16(22(25)23-12-11-17-7-5-4-6-8-17)28-21(24)10-9-18-13-19(26-2)15-20(14-18)27-3/h7,9-10,13-16H,4-6,8,11-12H2,1-3H3,(H,23,25)/b10-9+/t16-/m1/s1
InChIKeyMYVWYRWZFRWHJL-ZNFPLGDCSA-N
XLogP3.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)prop-2-enoate
CID 7861225
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665051
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757627
[(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
methyl 4-[(E)-3-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 2528038
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665644
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852272
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 798471
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736365

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665170) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc(OC)c1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MYVWYRWZFRWHJL-ZNFPLGDCSA-N. The full InChI is InChI=1S/C22H29NO5/c1-16(22(25)23-12-11-17-7-5-4-6-8-17)28-21(24)10-9-18-13-19(26-2)15-20(14-18)27-3/h7,9-10,13-16H,4-6,8,11-12H2,1-3H3,(H,23,25)/b10-9+/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 387.48 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).