ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate

C16H19FO3 — CID 11196702

IUPACethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(F)[C@@H]2CC(OCc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H19FO3/c1-2-19-15(18)16(17)13-8-12(9-14(13)16)20-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12?,13-,14+,16?
InChIKeyCKPBTBBROFQPEP-MHXRYWECSA-N
MW278.32 g/mol
LogP2.88
Rot. Bonds5

About ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 11196702) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate
PubChem CID11196702
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Nameethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(F)[C@@H]2CC(OCc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H19FO3/c1-2-19-15(18)16(17)13-8-12(9-14(13)16)20-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12?,13-,14+,16?
InChIKeyCKPBTBBROFQPEP-MHXRYWECSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 16087721
Benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 118435813
Glutaric acid, 4-fluorobenzyl 2-methylhex-3-yl ester
CID 91704403
Glutaric acid, 2-fluorobenzyl 2-methylhex-3-yl ester
CID 91704436
Glutaric acid, 3-fluorobenzyl 2-methylhex-3-yl ester
CID 91704495
Glutaric acid, 1-(2-fluorophenyl)ethyl isobutyl ester
CID 91711805
Glutaric acid, 1-(2-fluorophenyl)ethyl 2-methylhex-3-yl ester
CID 91711855
Glutaric acid, 1-(4-fluorophenyl)ethyl 2-methylhex-3-yl ester
CID 91711858
Glutaric acid, 3,4-difluorobenzyl 2-methylhex-3-yl ester
CID 91712994
Glutaric acid, 2,5-difluorobenzyl 2-methylhex-3-yl ester
CID 91713110
(2,2,2-Trifluoro-1-phenylethyl) cyclohexanecarboxylate
CID 140149296
Ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate
CID 11407088

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate (CID 11196702) is ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1(F)[C@@H]2CC(OCc3ccccc3)C[C@@H]21.
What is the InChIKey of ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is CKPBTBBROFQPEP-MHXRYWECSA-N. The full InChI is InChI=1S/C16H19FO3/c1-2-19-15(18)16(17)13-8-12(9-14(13)16)20-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12?,13-,14+,16?.
What are the key properties of ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 278.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 11196702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).