trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate

C12H19NO3 — CID 10922189

IUPACtrans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC#N)CCCC[C@@H]1O
InChIInChI=1S/C12H19NO3/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h10,14H,2-8H2,1H3/t10-,12+/m0/s1
InChIKeyREPMCPGQCQZOHI-CMPLNLGQSA-N
MW225.29 g/mol
LogP1.77
Rot. Bonds4

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

trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate (PubChem CID 10922189) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate
PubChem CID10922189
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametrans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC#N)CCCC[C@@H]1O
InChIInChI=1S/C12H19NO3/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h10,14H,2-8H2,1H3/t10-,12+/m0/s1
InChIKeyREPMCPGQCQZOHI-CMPLNLGQSA-N
XLogP1.77
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate (CID 10922189) is trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate is CCOC(=O)[C@@]1(CCC#N)CCCC[C@@H]1O.
What is the InChIKey of trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is REPMCPGQCQZOHI-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h10,14H,2-8H2,1H3/t10-,12+/m0/s1.
What are the key properties of trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate?
trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-1-(2-cyanoethyl)-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 10922189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).