cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate

C14H18O3 — CID 69436465

IUPACcis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C14H18O3/c15-13-8-4-7-12(9-13)14(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2/t12-,13+/m0/s1
InChIKeyNEAMXHCILVUVBV-QWHCGFSZSA-N
MW234.30 g/mol
LogP2.28
Rot. Bonds3

About cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate

cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate (PubChem CID 69436465) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
PubChem CID69436465
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namecis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C14H18O3/c15-13-8-4-7-12(9-13)14(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2/t12-,13+/m0/s1
InChIKeyNEAMXHCILVUVBV-QWHCGFSZSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
CID 23533654
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672

Frequently Asked Questions

What is the IUPAC name of cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate (CID 69436465) is cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate is O=C(OCc1ccccc1)[C@H]1CCC[C@@H](O)C1.
What is the InChIKey of cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate?
The InChIKey is NEAMXHCILVUVBV-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18O3/c15-13-8-4-7-12(9-13)14(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2/t12-,13+/m0/s1.
What are the key properties of cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate?
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 69436465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).