tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate

C12H19NO2 — CID 158425478

IUPACtert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@H]1C#N
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)7-9-5-4-6-10(9)8-13/h9-10H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyALFSPRAENRFGOW-ZJUUUORDSA-N
MW209.29 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate

tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate (PubChem CID 158425478) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
PubChem CID158425478
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@H]1C#N
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)7-9-5-4-6-10(9)8-13/h9-10H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyALFSPRAENRFGOW-ZJUUUORDSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

tert-butyl 2-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]acetate
CID 165062523
tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate
CID 116688154
tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate
CID 11345962
trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
CID 70253101
tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate
CID 166483098
tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate
CID 125457210
tert-butyl carbamate;cyclobutanol
CID 143474652
tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
CID 116687003
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
tert-butyl (3aR,4R,7aS)-4-cyano-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 130889436
tert-butyl 3-[(2-methylcyclopentyl)methylamino]propanoate
CID 107419495
tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate
CID 116687281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate (CID 158425478) is tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate is CC(C)(C)OC(=O)C[C@H]1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate?
The InChIKey is ALFSPRAENRFGOW-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12(2,3)15-11(14)7-9-5-4-6-10(9)8-13/h9-10H,4-7H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate?
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate has a molecular weight of 209.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate is sourced from PubChem (CID 158425478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).