trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate

C10H15NO2 — CID 71407745

IUPACtrans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1C#N
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h8-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyHMAWVHIQXKUGHO-RKDXNWHRSA-N
MW181.23 g/mol
LogP1.88
Rot. Bonds2

About trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate

trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate (PubChem CID 71407745) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
PubChem CID71407745
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nametrans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1C#N
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h8-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyHMAWVHIQXKUGHO-RKDXNWHRSA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
cis-methyl (1R,2R)-2-cyanocyclopentane-1-carboxylate
CID 102427943
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
ethyl 1-(2-cyanocyclohexyl)piperidine-3-carboxylate
CID 43291775
ethyl 3-[(2-cyanocyclohexyl)amino]propanoate
CID 62742982

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate (CID 71407745) is trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@@H]1C#N.
What is the InChIKey of trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate?
The InChIKey is HMAWVHIQXKUGHO-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h8-9H,2-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate?
trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 71407745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).