(1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C13H22BN3O2 — CID 90295455

IUPAC(1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC[C@@H](CN=[N+]=[N-])B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C13H22BN3O2/c1-8(7-16-17-15)14-18-11-6-9-5-10(12(9,2)3)13(11,4)19-14/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11+,13-/m0/s1
InChIKeyRXCWTSIHKZHTNP-OBBGECFZSA-N
MW263.15 g/mol
LogP3.42
Rot. Bonds3

About (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 90295455) has the molecular formula C13H22BN3O2 and a molecular weight of 263.15 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID90295455
Molecular FormulaC13H22BN3O2
Molecular Weight263.15 g/mol
Exact Mass263.18
IUPAC Name(1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC[C@@H](CN=[N+]=[N-])B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C13H22BN3O2/c1-8(7-16-17-15)14-18-11-6-9-5-10(12(9,2)3)13(11,4)19-14/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11+,13-/m0/s1
InChIKeyRXCWTSIHKZHTNP-OBBGECFZSA-N
XLogP3.42
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 90295455) is (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C[C@@H](CN=[N+]=[N-])B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is RXCWTSIHKZHTNP-OBBGECFZSA-N. The full InChI is InChI=1S/C13H22BN3O2/c1-8(7-16-17-15)14-18-11-6-9-5-10(12(9,2)3)13(11,4)19-14/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11+,13-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 263.15 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S)-4-[(2S)-1-azidopropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 90295455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).