[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C20H23ClFNO3 — CID 7736365

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1c(F)cccc1Cl)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H23ClFNO3/c1-14(20(25)23-13-12-15-6-3-2-4-7-15)26-19(24)11-10-16-17(21)8-5-9-18(16)22/h5-6,8-11,14H,2-4,7,12-13H2,1H3,(H,23,25)/b11-10+/t14-/m1/s1
InChIKeySDVCDDQAEOXVGD-PLSXKVAHSA-N
MW379.86 g/mol
LogP4.43
Rot. Bonds7

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 7736365) has the molecular formula C20H23ClFNO3 and a molecular weight of 379.86 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID7736365
Molecular FormulaC20H23ClFNO3
Molecular Weight379.86 g/mol
Exact Mass379.14
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1c(F)cccc1Cl)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H23ClFNO3/c1-14(20(25)23-13-12-15-6-3-2-4-7-15)26-19(24)11-10-16-17(21)8-5-9-18(16)22/h5-6,8-11,14H,2-4,7,12-13H2,1H3,(H,23,25)/b11-10+/t14-/m1/s1
InChIKeySDVCDDQAEOXVGD-PLSXKVAHSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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] 2-chlorobenzoate
CID 7477025
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852272
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861225
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-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757627
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736398
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736399
(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 6002526
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665170
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527403
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653794

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 7736365) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1c(F)cccc1Cl)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is SDVCDDQAEOXVGD-PLSXKVAHSA-N. The full InChI is InChI=1S/C20H23ClFNO3/c1-14(20(25)23-13-12-15-6-3-2-4-7-15)26-19(24)11-10-16-17(21)8-5-9-18(16)22/h5-6,8-11,14H,2-4,7,12-13H2,1H3,(H,23,25)/b11-10+/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 379.86 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7736365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).