benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate

C21H24O3 — CID 59011020

IUPACbenzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C21H24O3/c22-21(24-16-18-10-5-2-6-11-18)19-12-7-13-20(14-19)23-15-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2/t19?,20-/m1/s1
InChIKeyDCRKXHWLXQTPOY-GFOWMXPYSA-N
MW324.42 g/mol
LogP4.51
Rot. Bonds6

About benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate

benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate (PubChem CID 59011020) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
PubChem CID59011020
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Namebenzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C21H24O3/c22-21(24-16-18-10-5-2-6-11-18)19-12-7-13-20(14-19)23-15-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2/t19?,20-/m1/s1
InChIKeyDCRKXHWLXQTPOY-GFOWMXPYSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
(3-phenylmethoxycyclopentanecarbonyl) 3-phenylmethoxycyclopentane-1-carboxylate
CID 141325822
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
trans-(1R,3R)-3-phenylmethoxycyclohexan-1-ol
CID 14172790
3-phenylmethoxycyclobutane-1-carboxamide
CID 121012391
cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate
CID 129389048
3-(3-phenylmethoxycyclohexyl)propanoic acid
CID 115049002
azane;cyclopentyloxymethylbenzene
CID 69411306
benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
CID 178033060
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate?
The IUPAC name of benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate (CID 59011020) is benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate is O=C(OCc1ccccc1)C1CCC[C@@H](OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate?
The InChIKey is DCRKXHWLXQTPOY-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H24O3/c22-21(24-16-18-10-5-2-6-11-18)19-12-7-13-20(14-19)23-15-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2/t19?,20-/m1/s1.
What are the key properties of benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate?
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 59011020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).