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

C15H28BNO2 — CID 22942070

IUPAC1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
SMILESCCCCC(N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C15H28BNO2/c1-5-6-7-13(17)16-18-12-9-10-8-11(14(10,2)3)15(12,4)19-16/h10-13H,5-9,17H2,1-4H3/t10-,11-,12+,13?,15-/m0/s1
InChIKeyHPCOAYVKLDVTDU-NWGXIFETSA-N
MW265.21 g/mol
LogP2.77
Rot. Bonds4

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

1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine (PubChem CID 22942070) has the molecular formula C15H28BNO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is 1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine.

Molecular Properties

Compound Name1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
PubChem CID22942070
Molecular FormulaC15H28BNO2
Molecular Weight265.21 g/mol
Exact Mass265.22
IUPAC Name1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
SMILESCCCCC(N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C15H28BNO2/c1-5-6-7-13(17)16-18-12-9-10-8-11(14(10,2)3)15(12,4)19-16/h10-13H,5-9,17H2,1-4H3/t10-,11-,12+,13?,15-/m0/s1
InChIKeyHPCOAYVKLDVTDU-NWGXIFETSA-N
XLogP2.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.77
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 1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine?
The IUPAC name of 1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine (CID 22942070) is 1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine.
What is the SMILES notation for 1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine?
The canonical SMILES for 1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine is CCCCC(N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine?
The InChIKey is HPCOAYVKLDVTDU-NWGXIFETSA-N. The full InChI is InChI=1S/C15H28BNO2/c1-5-6-7-13(17)16-18-12-9-10-8-11(14(10,2)3)15(12,4)19-16/h10-13H,5-9,17H2,1-4H3/t10-,11-,12+,13?,15-/m0/s1.
What are the key properties of 1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine?
1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine has a molecular weight of 265.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine is sourced from PubChem (CID 22942070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).