(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

C14H26BNO2 — CID 59041462

IUPAC(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
SMILESCC(C)[C@@H](N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C14H26BNO2/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15/h8-12H,6-7,16H2,1-5H3/t9?,10?,11-,12-,14+/m1/s1
InChIKeyUXOSNRCNFXNKSR-HQJGEMNHSA-N
MW251.18 g/mol
LogP2.24
Rot. Bonds2

About (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

(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 (PubChem CID 59041462) has the molecular formula C14H26BNO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59041462
Molecular FormulaC14H26BNO2
Molecular Weight251.18 g/mol
Exact Mass251.21
IUPAC Name(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
SMILESCC(C)[C@@H](N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C14H26BNO2/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15/h8-12H,6-7,16H2,1-5H3/t9?,10?,11-,12-,14+/m1/s1
InChIKeyUXOSNRCNFXNKSR-HQJGEMNHSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 (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 with MolForge

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Related Compounds

(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,2R)-2-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
CID 91667149
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 59041458
(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
(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 90165197
2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 71773564
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
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1.
What is the InChIKey of (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?
The InChIKey is UXOSNRCNFXNKSR-HQJGEMNHSA-N. The full InChI is InChI=1S/C14H26BNO2/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15/h8-12H,6-7,16H2,1-5H3/t9?,10?,11-,12-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 251.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59041462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).