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

C16H28BNO2 — CID 59267324

IUPAC(1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC1(C)C2CC3OB([C@@H](N)CC4CCC4)O[C@@]3(C)C1C2
InChIInChI=1S/C16H28BNO2/c1-15(2)11-8-12(15)16(3)13(9-11)19-17(20-16)14(18)7-10-5-4-6-10/h10-14H,4-9,18H2,1-3H3/t11?,12?,13?,14-,16-/m0/s1
InChIKeyVYYNWRNPIVUKAN-XJCKWLDASA-N
MW277.22 g/mol
LogP2.77
Rot. Bonds3

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

(1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (PubChem CID 59267324) has the molecular formula C16H28BNO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is (1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.

Molecular Properties

Compound Name(1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
PubChem CID59267324
Molecular FormulaC16H28BNO2
Molecular Weight277.22 g/mol
Exact Mass277.22
IUPAC Name(1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC1(C)C2CC3OB([C@@H](N)CC4CCC4)O[C@@]3(C)C1C2
InChIInChI=1S/C16H28BNO2/c1-15(2)11-8-12(15)16(3)13(9-11)19-17(20-16)14(18)7-10-5-4-6-10/h10-14H,4-9,18H2,1-3H3/t11?,12?,13?,14-,16-/m0/s1
InChIKeyVYYNWRNPIVUKAN-XJCKWLDASA-N
XLogP2.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(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
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
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
(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
(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
(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
2-amino-N-[2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methoxypropanamide;hydrochloride
CID 174051079

Frequently Asked Questions

What is the IUPAC name of (1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The IUPAC name of (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) is (1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.
What is the SMILES notation for (1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The canonical SMILES for (1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is CC1(C)C2CC3OB([C@@H](N)CC4CCC4)O[C@@]3(C)C1C2.
What is the InChIKey of (1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The InChIKey is VYYNWRNPIVUKAN-XJCKWLDASA-N. The full InChI is InChI=1S/C16H28BNO2/c1-15(2)11-8-12(15)16(3)13(9-11)19-17(20-16)14(18)7-10-5-4-6-10/h10-14H,4-9,18H2,1-3H3/t11?,12?,13?,14-,16-/m0/s1.
What are the key properties of (1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
(1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine has a molecular weight of 277.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is sourced from PubChem (CID 59267324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).