[(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine

C13H24BNO2 — CID 163709122

IUPAC[(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine
SMILESCC1OB(CN)O[C@@H]2C3CC[C@H](C12)C(C)(C)C3
InChIInChI=1S/C13H24BNO2/c1-8-11-10-5-4-9(6-13(10,2)3)12(11)17-14(7-15)16-8/h8-12H,4-7,15H2,1-3H3/t8?,9?,10-,11?,12-/m1/s1
InChIKeyKHQYVZOXHAYYMV-NPLYTMANSA-N
MW237.15 g/mol
LogP1.85
Rot. Bonds1

About [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine

[(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine (PubChem CID 163709122) has the molecular formula C13H24BNO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine.

Molecular Properties

Compound Name[(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine
PubChem CID163709122
Molecular FormulaC13H24BNO2
Molecular Weight237.15 g/mol
Exact Mass237.19
IUPAC Name[(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine
SMILESCC1OB(CN)O[C@@H]2C3CC[C@H](C12)C(C)(C)C3
InChIInChI=1S/C13H24BNO2/c1-8-11-10-5-4-9(6-13(10,2)3)12(11)17-14(7-15)16-8/h8-12H,4-7,15H2,1-3H3/t8?,9?,10-,11?,12-/m1/s1
InChIKeyKHQYVZOXHAYYMV-NPLYTMANSA-N
XLogP1.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine?
The IUPAC name of [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine (CID 163709122) is [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine.
What is the SMILES notation for [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine?
The canonical SMILES for [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine is CC1OB(CN)O[C@@H]2C3CC[C@H](C12)C(C)(C)C3.
What is the InChIKey of [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine?
The InChIKey is KHQYVZOXHAYYMV-NPLYTMANSA-N. The full InChI is InChI=1S/C13H24BNO2/c1-8-11-10-5-4-9(6-13(10,2)3)12(11)17-14(7-15)16-8/h8-12H,4-7,15H2,1-3H3/t8?,9?,10-,11?,12-/m1/s1.
What are the key properties of [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine?
[(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine has a molecular weight of 237.15 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine is sourced from PubChem (CID 163709122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).