(1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile

C13H23NOSi — CID 11831458

IUPAC(1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2C[C@]2(C#N)C1
InChIInChI=1S/C13H23NOSi/c1-12(2,3)16(4,5)15-11-6-10-7-13(10,8-11)9-14/h10-11H,6-8H2,1-5H3/t10-,11-,13+/m0/s1
InChIKeyFERSSSHZVHSKAX-GMXVVIOVSA-N
MW237.42 g/mol
LogP3.70
Rot. Bonds2

About (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile

(1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile (PubChem CID 11831458) has the molecular formula C13H23NOSi and a molecular weight of 237.42 g/mol. Its IUPAC name is (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile
PubChem CID11831458
Molecular FormulaC13H23NOSi
Molecular Weight237.42 g/mol
Exact Mass237.15
IUPAC Name(1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2C[C@]2(C#N)C1
InChIInChI=1S/C13H23NOSi/c1-12(2,3)16(4,5)15-11-6-10-7-13(10,8-11)9-14/h10-11H,6-8H2,1-5H3/t10-,11-,13+/m0/s1
InChIKeyFERSSSHZVHSKAX-GMXVVIOVSA-N
XLogP3.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile?
The IUPAC name of (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile (CID 11831458) is (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile.
What is the SMILES notation for (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile?
The canonical SMILES for (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2C[C@]2(C#N)C1.
What is the InChIKey of (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile?
The InChIKey is FERSSSHZVHSKAX-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H23NOSi/c1-12(2,3)16(4,5)15-11-6-10-7-13(10,8-11)9-14/h10-11H,6-8H2,1-5H3/t10-,11-,13+/m0/s1.
What are the key properties of (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile?
(1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile has a molecular weight of 237.42 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.1.0]hexane-1-carbonitrile is sourced from PubChem (CID 11831458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).