cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate

C16H22O3 — CID 129389048

IUPACcis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](OCCc2ccccc2)C1
InChIInChI=1S/C16H22O3/c1-18-16(17)14-8-5-9-15(12-14)19-11-10-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyUPYTVQSZLYJONJ-CABCVRRESA-N
MW262.35 g/mol
LogP2.98
Rot. Bonds5

About cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate

cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate (PubChem CID 129389048) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate
PubChem CID129389048
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namecis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](OCCc2ccccc2)C1
InChIInChI=1S/C16H22O3/c1-18-16(17)14-8-5-9-15(12-14)19-11-10-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyUPYTVQSZLYJONJ-CABCVRRESA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyloxyethylbenzene
CID 54003575
methyl (1S)-3-(3-phenylmethoxypropoxy)cyclopentane-1-carboxylate
CID 59907113
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
cis-methyl (1R,3S)-3-(methoxymethoxy)cyclohexane-1-carboxylate
CID 69240437
4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate
CID 77177493
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
(3-phenylmethoxycyclopentanecarbonyl) 3-phenylmethoxycyclopentane-1-carboxylate
CID 141325822
[3-[2-(4-methylphenyl)ethoxy]cyclopentyl]carbamic acid
CID 69274857
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
methyl (1S)-3-(benzylamino)cyclopentane-1-carboxylate
CID 54515313

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate (CID 129389048) is cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H](OCCc2ccccc2)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate?
The InChIKey is UPYTVQSZLYJONJ-CABCVRRESA-N. The full InChI is InChI=1S/C16H22O3/c1-18-16(17)14-8-5-9-15(12-14)19-11-10-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate?
cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 129389048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).