[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

C16H18FNO3 — CID 8566951

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@H]1CC=CCC1)NCc1ccccc1F
InChIInChI=1S/C16H18FNO3/c17-14-9-5-4-8-13(14)10-18-15(19)11-21-16(20)12-6-2-1-3-7-12/h1-2,4-5,8-9,12H,3,6-7,10-11H2,(H,18,19)/t12-/m0/s1
InChIKeyOGUYAVUKYNXQFJ-LBPRGKRZSA-N
MW291.32 g/mol
LogP2.34
Rot. Bonds5

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 8566951) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID8566951
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@H]1CC=CCC1)NCc1ccccc1F
InChIInChI=1S/C16H18FNO3/c17-14-9-5-4-8-13(14)10-18-15(19)11-21-16(20)12-6-2-1-3-7-12/h1-2,4-5,8-9,12H,3,6-7,10-11H2,(H,18,19)/t12-/m0/s1
InChIKeyOGUYAVUKYNXQFJ-LBPRGKRZSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566791
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949056
(1R)-N-[2-(2-fluorophenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 39911564
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577117
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932188
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 34182625
[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55313115
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847577
N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 18105806
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 8566951) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@H]1CC=CCC1)NCc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is OGUYAVUKYNXQFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-14-9-5-4-8-13(14)10-18-15(19)11-21-16(20)12-6-2-1-3-7-12/h1-2,4-5,8-9,12H,3,6-7,10-11H2,(H,18,19)/t12-/m0/s1.
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 291.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 8566951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).