[(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane

C19H31N3OSi — CID 22885744

IUPAC[(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CCC[C@H](N=[N+]=[N-])[C@@H]1c1ccccc1
InChIInChI=1S/C19H31N3OSi/c1-19(2,3)24(4,5)23-14-16-12-9-13-17(21-22-20)18(16)15-10-7-6-8-11-15/h6-8,10-11,16-18H,9,12-14H2,1-5H3/t16-,17+,18-/m1/s1
InChIKeyAIANMESWWPALAG-FGTMMUONSA-N
MW345.56 g/mol
LogP6.27
Rot. Bonds5

About [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane

[(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane (PubChem CID 22885744) has the molecular formula C19H31N3OSi and a molecular weight of 345.56 g/mol. Its IUPAC name is [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane
PubChem CID22885744
Molecular FormulaC19H31N3OSi
Molecular Weight345.56 g/mol
Exact Mass345.22
IUPAC Name[(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CCC[C@H](N=[N+]=[N-])[C@@H]1c1ccccc1
InChIInChI=1S/C19H31N3OSi/c1-19(2,3)24(4,5)23-14-16-12-9-13-17(21-22-20)18(16)15-10-7-6-8-11-15/h6-8,10-11,16-18H,9,12-14H2,1-5H3/t16-,17+,18-/m1/s1
InChIKeyAIANMESWWPALAG-FGTMMUONSA-N
XLogP6.27
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane (CID 22885744) is [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@H]1CCC[C@H](N=[N+]=[N-])[C@@H]1c1ccccc1.
What is the InChIKey of [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is AIANMESWWPALAG-FGTMMUONSA-N. The full InChI is InChI=1S/C19H31N3OSi/c1-19(2,3)24(4,5)23-14-16-12-9-13-17(21-22-20)18(16)15-10-7-6-8-11-15/h6-8,10-11,16-18H,9,12-14H2,1-5H3/t16-,17+,18-/m1/s1.
What are the key properties of [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane?
[(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 345.56 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-3-azido-2-phenylcyclohexyl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 22885744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).