[(1R,2S)-2-cyanocyclopentyl] propanoate

C9H13NO2 — CID 124660836

IUPAC[(1R,2S)-2-cyanocyclopentyl] propanoate
SMILESCCC(=O)O[C@@H]1CCC[C@H]1C#N
InChIInChI=1S/C9H13NO2/c1-2-9(11)12-8-5-3-4-7(8)6-10/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyOQFIEFZZPYTTCS-JGVFFNPUSA-N
MW167.21 g/mol
LogP1.63
Rot. Bonds2

About [(1R,2S)-2-cyanocyclopentyl] propanoate

[(1R,2S)-2-cyanocyclopentyl] propanoate (PubChem CID 124660836) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is [(1R,2S)-2-cyanocyclopentyl] propanoate.

Molecular Properties

Compound Name[(1R,2S)-2-cyanocyclopentyl] propanoate
PubChem CID124660836
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name[(1R,2S)-2-cyanocyclopentyl] propanoate
SMILESCCC(=O)O[C@@H]1CCC[C@H]1C#N
InChIInChI=1S/C9H13NO2/c1-2-9(11)12-8-5-3-4-7(8)6-10/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyOQFIEFZZPYTTCS-JGVFFNPUSA-N
XLogP1.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylcyclohexyl) propanoate
CID 546179
[(1S,2S)-2-aminocyclohexyl] propanoate
CID 67429872
2-(2-methoxyethoxy)cyclopentane-1-carbonitrile
CID 43292510
(2-propylcyclohexyl) propanoate
CID 101311520
2-propoxycyclohexane-1-carbonitrile
CID 43292927
2-propanoyloxycyclobutane-1-diazonium
CID 175484936
[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
CID 118403211
(3-acetyloxycyclohexyl) propanoate;ethane
CID 142313832
2-(2-methylbutan-2-yloxy)cyclohexane-1-carbonitrile
CID 43292750
2-(2-ethylphenoxy)cyclopentane-1-carbonitrile
CID 43292906
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
CID 71407745

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-cyanocyclopentyl] propanoate?
The IUPAC name of [(1R,2S)-2-cyanocyclopentyl] propanoate (CID 124660836) is [(1R,2S)-2-cyanocyclopentyl] propanoate.
What is the SMILES notation for [(1R,2S)-2-cyanocyclopentyl] propanoate?
The canonical SMILES for [(1R,2S)-2-cyanocyclopentyl] propanoate is CCC(=O)O[C@@H]1CCC[C@H]1C#N.
What is the InChIKey of [(1R,2S)-2-cyanocyclopentyl] propanoate?
The InChIKey is OQFIEFZZPYTTCS-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-9(11)12-8-5-3-4-7(8)6-10/h7-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of [(1R,2S)-2-cyanocyclopentyl] propanoate?
[(1R,2S)-2-cyanocyclopentyl] propanoate has a molecular weight of 167.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-cyanocyclopentyl] propanoate is sourced from PubChem (CID 124660836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).