ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate

C16H21FO3 — CID 102242214

IUPACethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](F)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H21FO3/c1-3-20-16(18)13-5-4-6-14(17)15(13)11-7-9-12(19-2)10-8-11/h7-10,13-15H,3-6H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyCPZWLKQSURGFSG-ILXRZTDVSA-N
MW280.34 g/mol
LogP3.48
Rot. Bonds4

About ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate

ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 102242214) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate
PubChem CID102242214
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Nameethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](F)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H21FO3/c1-3-20-16(18)13-5-4-6-14(17)15(13)11-7-9-12(19-2)10-8-11/h7-10,13-15H,3-6H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyCPZWLKQSURGFSG-ILXRZTDVSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S,4S)-4-(4-methoxyphenyl)piperidine-3-carboxylate
CID 118700652
cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate
CID 125472358
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate
CID 159366219
trans-ethyl (1R,2R)-2-(5-methoxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 177320992
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444
ethyl 5-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842665
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
trans-ethyl (1S,2S)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate
CID 66658187
diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate
CID 101041543
ethyl (4R,5S)-4-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 11230866

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate (CID 102242214) is ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@H](F)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is CPZWLKQSURGFSG-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H21FO3/c1-3-20-16(18)13-5-4-6-14(17)15(13)11-7-9-12(19-2)10-8-11/h7-10,13-15H,3-6H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate?
ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 102242214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).