trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate

C12H19NO2 — CID 70253101

IUPACtrans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCC[C@H]1C#N
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)10-7-5-4-6-9(10)8-13/h9-10H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyKOZMQRNHSUIJPD-UWVGGRQHSA-N
MW209.29 g/mol
LogP2.66
Rot. Bonds1

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

trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate (PubChem CID 70253101) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
PubChem CID70253101
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametrans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCC[C@H]1C#N
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)10-7-5-4-6-9(10)8-13/h9-10H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyKOZMQRNHSUIJPD-UWVGGRQHSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1R,2R)-2-cyanocyclopentane-1-carboxylate
CID 102427943
trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
CID 71407745
tert-butyl 2-sulfanylcyclohexane-1-carboxylate
CID 138571057
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
tert-butyl 2-(methylamino)cyclohexane-1-carboxylate
CID 70853538
2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
CID 54540024
cis-tert-butyl (1R,2S)-2-hydrazinylcyclohexane-1-carboxylate
CID 151224928
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl cyclododecanecarboxylate
CID 154013086

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate (CID 70253101) is trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCC[C@H]1C#N.
What is the InChIKey of trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate?
The InChIKey is KOZMQRNHSUIJPD-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12(2,3)15-11(14)10-7-5-4-6-9(10)8-13/h9-10H,4-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate?
trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 70253101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).