[(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride

C11H15BClNO3 — CID 140843103

IUPAC[(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride
SMILESCc1ccc2c3c1[C@@H](CN)OB3OCCO2.Cl
InChIInChI=1S/C11H14BNO3.ClH/c1-7-2-3-8-11-10(7)9(6-13)16-12(11)15-5-4-14-8;/h2-3,9H,4-6,13H2,1H3;1H/t9-;/m1./s1
InChIKeyKGJHIQQEYCGBRR-SBSPUUFOSA-N
MW255.51 g/mol
LogP0.55
Rot. Bonds1

About [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride

[(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride (PubChem CID 140843103) has the molecular formula C11H15BClNO3 and a molecular weight of 255.51 g/mol. Its IUPAC name is [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride
PubChem CID140843103
Molecular FormulaC11H15BClNO3
Molecular Weight255.51 g/mol
Exact Mass255.08
IUPAC Name[(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride
SMILESCc1ccc2c3c1[C@@H](CN)OB3OCCO2.Cl
InChIInChI=1S/C11H14BNO3.ClH/c1-7-2-3-8-11-10(7)9(6-13)16-12(11)15-5-4-14-8;/h2-3,9H,4-6,13H2,1H3;1H/t9-;/m1./s1
InChIKeyKGJHIQQEYCGBRR-SBSPUUFOSA-N
XLogP0.55
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.51
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride (CID 140843103) is [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride is Cc1ccc2c3c1[C@@H](CN)OB3OCCO2.Cl.
What is the InChIKey of [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride?
The InChIKey is KGJHIQQEYCGBRR-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H14BNO3.ClH/c1-7-2-3-8-11-10(7)9(6-13)16-12(11)15-5-4-14-8;/h2-3,9H,4-6,13H2,1H3;1H/t9-;/m1./s1.
What are the key properties of [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride?
[(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride has a molecular weight of 255.51 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 140843103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).