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

C15H28BNO3 — CID 70267328

IUPAC(5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol
SMILESCC1(C)[C@H]2CC3OB([C@H](N)CCCCO)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C15H28BNO3/c1-14(2)10-8-11(14)15(3)12(9-10)19-16(20-15)13(17)6-4-5-7-18/h10-13,18H,4-9,17H2,1-3H3/t10-,11-,12?,13-,15-/m1/s1
InChIKeyZEMIZZUJSWZYJU-PPZQWCPPSA-N
MW281.20 g/mol
LogP1.74
Rot. Bonds5

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

(5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol (PubChem CID 70267328) has the molecular formula C15H28BNO3 and a molecular weight of 281.20 g/mol. Its IUPAC name is (5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol.

Molecular Properties

Compound Name(5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol
PubChem CID70267328
Molecular FormulaC15H28BNO3
Molecular Weight281.20 g/mol
Exact Mass281.22
IUPAC Name(5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol
SMILESCC1(C)[C@H]2CC3OB([C@H](N)CCCCO)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C15H28BNO3/c1-14(2)10-8-11(14)15(3)12(9-10)19-16(20-15)13(17)6-4-5-7-18/h10-13,18H,4-9,17H2,1-3H3/t10-,11-,12?,13-,15-/m1/s1
InChIKeyZEMIZZUJSWZYJU-PPZQWCPPSA-N
XLogP1.74
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 70266279
5-bromo-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
CID 170836305
(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 58021886
1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59093007
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 59267324
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
(1S)-2-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59041462
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 56972088
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol?
The IUPAC name of (5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol (CID 70267328) is (5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol.
What is the SMILES notation for (5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol?
The canonical SMILES for (5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol is CC1(C)[C@H]2CC3OB([C@H](N)CCCCO)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of (5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol?
The InChIKey is ZEMIZZUJSWZYJU-PPZQWCPPSA-N. The full InChI is InChI=1S/C15H28BNO3/c1-14(2)10-8-11(14)15(3)12(9-10)19-16(20-15)13(17)6-4-5-7-18/h10-13,18H,4-9,17H2,1-3H3/t10-,11-,12?,13-,15-/m1/s1.
What are the key properties of (5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol?
(5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol has a molecular weight of 281.20 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol is sourced from PubChem (CID 70267328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).