(1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile

C9H15NO — CID 16742487

IUPAC(1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile
SMILESC[C@H]1[C@@](C)(C#N)CC[C@@]1(C)O
InChIInChI=1S/C9H15NO/c1-7-8(2,6-10)4-5-9(7,3)11/h7,11H,4-5H2,1-3H3/t7-,8+,9+/m0/s1
InChIKeyODWXODPKGKSRSY-DJLDLDEBSA-N
MW153.22 g/mol
LogP1.70
Rot. Bonds

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

(1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile (PubChem CID 16742487) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile
PubChem CID16742487
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile
SMILESC[C@H]1[C@@](C)(C#N)CC[C@@]1(C)O
InChIInChI=1S/C9H15NO/c1-7-8(2,6-10)4-5-9(7,3)11/h7,11H,4-5H2,1-3H3/t7-,8+,9+/m0/s1
InChIKeyODWXODPKGKSRSY-DJLDLDEBSA-N
XLogP1.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile?
The IUPAC name of (1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile (CID 16742487) is (1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile.
What is the SMILES notation for (1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile?
The canonical SMILES for (1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile is C[C@H]1[C@@](C)(C#N)CC[C@@]1(C)O.
What is the InChIKey of (1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile?
The InChIKey is ODWXODPKGKSRSY-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H15NO/c1-7-8(2,6-10)4-5-9(7,3)11/h7,11H,4-5H2,1-3H3/t7-,8+,9+/m0/s1.
What are the key properties of (1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile?
(1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile has a molecular weight of 153.22 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 16742487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).