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

C15H28BNO2 — CID 123993750

IUPAC(2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine
SMILESCC(C)C[C@H](N)CB1OC2CC3C[C@H]([C@@H]2O1)C3(C)C
InChIInChI=1S/C15H28BNO2/c1-9(2)5-11(17)8-16-18-13-7-10-6-12(14(13)19-16)15(10,3)4/h9-14H,5-8,17H2,1-4H3/t10?,11-,12+,13?,14-/m0/s1
InChIKeyDZTBCYYEZKXQKG-XGVQBZMBSA-N
MW265.21 g/mol
LogP2.70
Rot. Bonds4

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

(2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine (PubChem CID 123993750) has the molecular formula C15H28BNO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is (2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine
PubChem CID123993750
Molecular FormulaC15H28BNO2
Molecular Weight265.21 g/mol
Exact Mass265.22
IUPAC Name(2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine
SMILESCC(C)C[C@H](N)CB1OC2CC3C[C@H]([C@@H]2O1)C3(C)C
InChIInChI=1S/C15H28BNO2/c1-9(2)5-11(17)8-16-18-13-7-10-6-12(14(13)19-16)15(10,3)4/h9-14H,5-8,17H2,1-4H3/t10?,11-,12+,13?,14-/m0/s1
InChIKeyDZTBCYYEZKXQKG-XGVQBZMBSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(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
9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 140821917
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
(1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 90361912
CID 121235088
CID 121235088
(3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole
CID 125415623
(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
N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide
CID 143119881
tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate
CID 162300010
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
methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90429864

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine?
The IUPAC name of (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) is (2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine.
What is the SMILES notation for (2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine?
The canonical SMILES for (2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine is CC(C)C[C@H](N)CB1OC2CC3C[C@H]([C@@H]2O1)C3(C)C.
What is the InChIKey of (2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine?
The InChIKey is DZTBCYYEZKXQKG-XGVQBZMBSA-N. The full InChI is InChI=1S/C15H28BNO2/c1-9(2)5-11(17)8-16-18-13-7-10-6-12(14(13)19-16)15(10,3)4/h9-14H,5-8,17H2,1-4H3/t10?,11-,12+,13?,14-/m0/s1.
What are the key properties of (2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine?
(2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine has a molecular weight of 265.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine is sourced from PubChem (CID 123993750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).