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

C12H21NO — CID 58520949

IUPACtrans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile
SMILESCC[C@H](O)[C@]1(C)CC[C@H](C#N)C1(C)C
InChIInChI=1S/C12H21NO/c1-5-10(14)12(4)7-6-9(8-13)11(12,2)3/h9-10,14H,5-7H2,1-4H3/t9-,10+,12+/m1/s1
InChIKeyOPYBQOSHCYWSCI-SCVCMEIPSA-N
MW195.31 g/mol
LogP2.72
Rot. Bonds2

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

trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile (PubChem CID 58520949) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile
PubChem CID58520949
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Nametrans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile
SMILESCC[C@H](O)[C@]1(C)CC[C@H](C#N)C1(C)C
InChIInChI=1S/C12H21NO/c1-5-10(14)12(4)7-6-9(8-13)11(12,2)3/h9-10,14H,5-7H2,1-4H3/t9-,10+,12+/m1/s1
InChIKeyOPYBQOSHCYWSCI-SCVCMEIPSA-N
XLogP2.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile?
The IUPAC name of trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile (CID 58520949) is trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile?
The canonical SMILES for trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile is CC[C@H](O)[C@]1(C)CC[C@H](C#N)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile?
The InChIKey is OPYBQOSHCYWSCI-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-10(14)12(4)7-6-9(8-13)11(12,2)3/h9-10,14H,5-7H2,1-4H3/t9-,10+,12+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile?
trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile has a molecular weight of 195.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(1S)-1-hydroxypropyl]-2,2,3-trimethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 58520949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).