[(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol

C11H13BFNO4 — CID 71616994

IUPAC[(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol
SMILESNC[C@H]1OB2O[C@H](CO)COc3ccc(F)c1c32
InChIInChI=1S/C11H13BFNO4/c13-7-1-2-8-11-10(7)9(3-14)18-12(11)17-6(4-15)5-16-8/h1-2,6,9,15H,3-5,14H2/t6-,9-/m1/s1
InChIKeyVBDZGHLEDPSHKM-HZGVNTEJSA-N
MW253.04 g/mol
LogP-0.68
Rot. Bonds2

About [(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol

[(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol (PubChem CID 71616994) has the molecular formula C11H13BFNO4 and a molecular weight of 253.04 g/mol. Its IUPAC name is [(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol.

Molecular Properties

Compound Name[(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol
PubChem CID71616994
Molecular FormulaC11H13BFNO4
Molecular Weight253.04 g/mol
Exact Mass253.09
IUPAC Name[(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol
SMILESNC[C@H]1OB2O[C@H](CO)COc3ccc(F)c1c32
InChIInChI=1S/C11H13BFNO4/c13-7-1-2-8-11-10(7)9(3-14)18-12(11)17-6(4-15)5-16-8/h1-2,6,9,15H,3-5,14H2/t6-,9-/m1/s1
InChIKeyVBDZGHLEDPSHKM-HZGVNTEJSA-N
XLogP-0.68
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol?
The IUPAC name of [(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol (CID 71616994) is [(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol.
What is the SMILES notation for [(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol?
The canonical SMILES for [(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol is NC[C@H]1OB2O[C@H](CO)COc3ccc(F)c1c32.
What is the InChIKey of [(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol?
The InChIKey is VBDZGHLEDPSHKM-HZGVNTEJSA-N. The full InChI is InChI=1S/C11H13BFNO4/c13-7-1-2-8-11-10(7)9(3-14)18-12(11)17-6(4-15)5-16-8/h1-2,6,9,15H,3-5,14H2/t6-,9-/m1/s1.
What are the key properties of [(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol?
[(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol has a molecular weight of 253.04 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,11R)-3-(aminomethyl)-5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol is sourced from PubChem (CID 71616994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).