trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile

C10H17NO — CID 15374295

IUPACtrans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile
SMILESCC1(C)[C@@H](CO)CC[C@@]1(C)C#N
InChIInChI=1S/C10H17NO/c1-9(2)8(6-12)4-5-10(9,3)7-11/h8,12H,4-6H2,1-3H3/t8-,10+/m1/s1
InChIKeyYZNKZXFIXGBVLN-SCZZXKLOSA-N
MW167.25 g/mol
LogP1.94
Rot. Bonds1

About trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile

trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile (PubChem CID 15374295) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile
PubChem CID15374295
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Nametrans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile
SMILESCC1(C)[C@@H](CO)CC[C@@]1(C)C#N
InChIInChI=1S/C10H17NO/c1-9(2)8(6-12)4-5-10(9,3)7-11/h8,12H,4-6H2,1-3H3/t8-,10+/m1/s1
InChIKeyYZNKZXFIXGBVLN-SCZZXKLOSA-N
XLogP1.94
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methanol
CID 7054244
(2,3,4,4-Tetramethylcyclopentyl)methanol
CID 74318362
4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile
CID 12964942
(2S)-2-cyclopentyl-5-hydroxyhexanenitrile
CID 138964008
8-Hydroxy-2,2,6-trimethyloctanenitrile
CID 176435215
1-(3-Fluoro-2-hydroxypropyl)-2-methylcyclopentane-1-carbonitrile
CID 130963439
1-(3-Fluoro-2-hydroxypropyl)-3-methylcyclopentane-1-carbonitrile
CID 131139367
[(1S,3S)-2,2,3-trimethylcyclopentyl]methanol
CID 11788354
(1,2,2,3-Tetramethylcyclopentyl)methanol
CID 2750726
(2,2,3-Trimethylcyclopentyl)methanol
CID 13614081
[(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl]methanol
CID 24798840
[(1S,2S,3R)-2,3,4,4-tetramethylcyclopentyl]methanol
CID 25058662

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile?
The IUPAC name of trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile (CID 15374295) is trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile?
The canonical SMILES for trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile is CC1(C)[C@@H](CO)CC[C@@]1(C)C#N.
What is the InChIKey of trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile?
The InChIKey is YZNKZXFIXGBVLN-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H17NO/c1-9(2)8(6-12)4-5-10(9,3)7-11/h8,12H,4-6H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile?
trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile has a molecular weight of 167.25 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 15374295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).