trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile

C11H19NO2 — CID 90243262

IUPACtrans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile
SMILESCC1(C)[C@@H](C#N)CC[C@@]1(C)[C@@H](O)CO
InChIInChI=1S/C11H19NO2/c1-10(2)8(6-12)4-5-11(10,3)9(14)7-13/h8-9,13-14H,4-5,7H2,1-3H3/t8-,9+,11+/m1/s1
InChIKeyDUPKGSNBWVWCBF-YWVKMMECSA-N
MW197.28 g/mol
LogP1.31
Rot. Bonds2

About trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile

trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile (PubChem CID 90243262) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile
PubChem CID90243262
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametrans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile
SMILESCC1(C)[C@@H](C#N)CC[C@@]1(C)[C@@H](O)CO
InChIInChI=1S/C11H19NO2/c1-10(2)8(6-12)4-5-11(10,3)9(14)7-13/h8-9,13-14H,4-5,7H2,1-3H3/t8-,9+,11+/m1/s1
InChIKeyDUPKGSNBWVWCBF-YWVKMMECSA-N
XLogP1.31
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile?
The IUPAC name of trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile (CID 90243262) is trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile?
The canonical SMILES for trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile is CC1(C)[C@@H](C#N)CC[C@@]1(C)[C@@H](O)CO.
What is the InChIKey of trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile?
The InChIKey is DUPKGSNBWVWCBF-YWVKMMECSA-N. The full InChI is InChI=1S/C11H19NO2/c1-10(2)8(6-12)4-5-11(10,3)9(14)7-13/h8-9,13-14H,4-5,7H2,1-3H3/t8-,9+,11+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile?
trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile has a molecular weight of 197.28 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(1R)-1,2-dihydroxyethyl]-2,2,3-trimethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 90243262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).