(3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile

C13H27NOSi — CID 23567931

IUPAC(3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)[C@@H](O)CC[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H27NOSi/c1-12(2,3)16(6,7)9-8-11(15)13(4,5)10-14/h11,15H,8-9H2,1-7H3/t11-/m0/s1
InChIKeyJTIVXYLIIJDSIO-NSHDSACASA-N
MW241.45 g/mol
LogP3.80
Rot. Bonds4

About (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile

(3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile (PubChem CID 23567931) has the molecular formula C13H27NOSi and a molecular weight of 241.45 g/mol. Its IUPAC name is (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name(3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile
PubChem CID23567931
Molecular FormulaC13H27NOSi
Molecular Weight241.45 g/mol
Exact Mass241.19
IUPAC Name(3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)[C@@H](O)CC[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H27NOSi/c1-12(2,3)16(6,7)9-8-11(15)13(4,5)10-14/h11,15H,8-9H2,1-7H3/t11-/m0/s1
InChIKeyJTIVXYLIIJDSIO-NSHDSACASA-N
XLogP3.80
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile
CID 23567928
(3R)-5-[tert-butyl(dimethyl)silyl]pent-1-yn-3-ol
CID 102257735
3-hydroxy-2,2-dimethylnonanenitrile
CID 15156105
4-chloro-3-hydroxy-2,2-dimethylbutanenitrile
CID 142227153
(3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile
CID 166777724
5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile
CID 142227156
(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
CID 101418719
methyl 4-cyano-3-hydroxy-4-methylpentanoate
CID 22723506
3-amino-6-hydroxy-2,2-dimethylhexanenitrile
CID 138487485
N-[2-[tert-butyl(dimethyl)silyl]ethyl]-2-methylpropan-2-amine
CID 101135292
4-[tert-butyl(dimethyl)silyl]butan-1-ol
CID 159062683
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile?
The IUPAC name of (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile (CID 23567931) is (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile.
What is the SMILES notation for (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile?
The canonical SMILES for (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile is CC(C)(C#N)[C@@H](O)CC[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile?
The InChIKey is JTIVXYLIIJDSIO-NSHDSACASA-N. The full InChI is InChI=1S/C13H27NOSi/c1-12(2,3)16(6,7)9-8-11(15)13(4,5)10-14/h11,15H,8-9H2,1-7H3/t11-/m0/s1.
What are the key properties of (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile?
(3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile has a molecular weight of 241.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile is sourced from PubChem (CID 23567931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).