[(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine

C15H20BNO3 — CID 140843092

IUPAC[(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine
SMILESC=CCc1ccc2c3c1[C@@H](CN)OB3OC(C)(C)CO2
InChIInChI=1S/C15H20BNO3/c1-4-5-10-6-7-11-14-13(10)12(8-17)19-16(14)20-15(2,3)9-18-11/h4,6-7,12H,1,5,8-9,17H2,2-3H3/t12-/m1/s1
InChIKeyFBTJMWPYSAHUPE-GFCCVEGCSA-N
MW273.14 g/mol
LogP1.33
Rot. Bonds3

About [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine

[(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine (PubChem CID 140843092) has the molecular formula C15H20BNO3 and a molecular weight of 273.14 g/mol. Its IUPAC name is [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine
PubChem CID140843092
Molecular FormulaC15H20BNO3
Molecular Weight273.14 g/mol
Exact Mass273.15
IUPAC Name[(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine
SMILESC=CCc1ccc2c3c1[C@@H](CN)OB3OC(C)(C)CO2
InChIInChI=1S/C15H20BNO3/c1-4-5-10-6-7-11-14-13(10)12(8-17)19-16(14)20-15(2,3)9-18-11/h4,6-7,12H,1,5,8-9,17H2,2-3H3/t12-/m1/s1
InChIKeyFBTJMWPYSAHUPE-GFCCVEGCSA-N
XLogP1.33
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine?
The IUPAC name of [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine (CID 140843092) is [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine.
What is the SMILES notation for [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine?
The canonical SMILES for [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine is C=CCc1ccc2c3c1[C@@H](CN)OB3OC(C)(C)CO2.
What is the InChIKey of [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine?
The InChIKey is FBTJMWPYSAHUPE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20BNO3/c1-4-5-10-6-7-11-14-13(10)12(8-17)19-16(14)20-15(2,3)9-18-11/h4,6-7,12H,1,5,8-9,17H2,2-3H3/t12-/m1/s1.
What are the key properties of [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine?
[(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine has a molecular weight of 273.14 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine is sourced from PubChem (CID 140843092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).