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

C14H26BNO2 — CID 118997138

IUPAC(1R)-1-[(1S,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)B1OC2C[C@@H]3C[C@H](C2O1)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-SZQBSXBZSA-N
MW251.18 g/mol
LogP2.24
Rot. Bonds3

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

(1R)-1-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine (PubChem CID 118997138) has the molecular formula C14H26BNO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is (1R)-1-[(1S,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,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine
PubChem CID118997138
Molecular FormulaC14H26BNO2
Molecular Weight251.18 g/mol
Exact Mass251.21
IUPAC Name(1R)-1-[(1S,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)B1OC2C[C@@H]3C[C@H](C2O1)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-SZQBSXBZSA-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,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 159519942
9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 140821917
(2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine
CID 123993750
(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride
CID 163197226
(1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 90361912
CID 121235088
CID 121235088
3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride
CID 66886220
(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 164994905
(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
CID 118989667
N-[(2S)-1-[[1-[[(1S)-1-[(1R,2S,6R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 46227251
2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone
CID 143965806

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,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,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine (CID 118997138) is (1R)-1-[(1S,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,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,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)B1OC2C[C@@H]3C[C@H](C2O1)C3(C)C.
What is the InChIKey of (1R)-1-[(1S,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-SZQBSXBZSA-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,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine?
(1R)-1-[(1S,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,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 118997138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).