(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine

C14H26BNO2 — CID 70322543

IUPAC(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)B1O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C3(C)C
InChIInChI=1S/C14H26BNO2/c1-8(2)5-12(16)15-17-11-7-9-6-10(13(11)18-15)14(9,3)4/h8-13H,5-7,16H2,1-4H3/t9-,10+,11+,12-,13-/m0/s1
InChIKeyOGZWZNGDRXNXSJ-QWQWKMKNSA-N
MW251.18 g/mol
LogP2.24
Rot. Bonds3

About (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine

(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine (PubChem CID 70322543) has the molecular formula C14H26BNO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine
PubChem CID70322543
Molecular FormulaC14H26BNO2
Molecular Weight251.18 g/mol
Exact Mass251.21
IUPAC Name(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)B1O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C3(C)C
InChIInChI=1S/C14H26BNO2/c1-8(2)5-12(16)15-17-11-7-9-6-10(13(11)18-15)14(9,3)4/h8-13H,5-7,16H2,1-4H3/t9-,10+,11+,12-,13-/m0/s1
InChIKeyOGZWZNGDRXNXSJ-QWQWKMKNSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine?
The IUPAC name of (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine (CID 70322543) is (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine?
The canonical SMILES for (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine is CC(C)C[C@H](N)B1O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C3(C)C.
What is the InChIKey of (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine?
The InChIKey is OGZWZNGDRXNXSJ-QWQWKMKNSA-N. The full InChI is InChI=1S/C14H26BNO2/c1-8(2)5-12(16)15-17-11-7-9-6-10(13(11)18-15)14(9,3)4/h8-13H,5-7,16H2,1-4H3/t9-,10+,11+,12-,13-/m0/s1.
What are the key properties of (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine?
(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine has a molecular weight of 251.18 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 70322543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).