2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine

C30H34BFN2O5 — CID 164680092

IUPAC2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine
SMILESCC1(C)OB([C@H]2CC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)CN2c2ccccn2)OC1(C)C
InChIInChI=1S/C30H34BFN2O5/c1-29(2)30(3,4)39-31(38-29)27-16-24(20-8-10-22(32)11-9-20)21(17-34(27)28-7-5-6-14-33-28)18-35-23-12-13-25-26(15-23)37-19-36-25/h5-15,21,24,27H,16-19H2,1-4H3/t21?,24?,27-/m1/s1
InChIKeyRXDPTWGCMDSUMT-ZNHVGUMHSA-N
MW532.42 g/mol
LogP5.64
Rot. Bonds6

About 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine

2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine (PubChem CID 164680092) has the molecular formula C30H34BFN2O5 and a molecular weight of 532.42 g/mol. Its IUPAC name is 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine
PubChem CID164680092
Molecular FormulaC30H34BFN2O5
Molecular Weight532.42 g/mol
Exact Mass532.25
IUPAC Name2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine
SMILESCC1(C)OB([C@H]2CC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)CN2c2ccccn2)OC1(C)C
InChIInChI=1S/C30H34BFN2O5/c1-29(2)30(3,4)39-31(38-29)27-16-24(20-8-10-22(32)11-9-20)21(17-34(27)28-7-5-6-14-33-28)18-35-23-12-13-25-26(15-23)37-19-36-25/h5-15,21,24,27H,16-19H2,1-4H3/t21?,24?,27-/m1/s1
InChIKeyRXDPTWGCMDSUMT-ZNHVGUMHSA-N
XLogP5.64
TPSA62.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine?
The IUPAC name of 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine (CID 164680092) is 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine.
What is the SMILES notation for 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine?
The canonical SMILES for 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine is CC1(C)OB([C@H]2CC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)CN2c2ccccn2)OC1(C)C.
What is the InChIKey of 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine?
The InChIKey is RXDPTWGCMDSUMT-ZNHVGUMHSA-N. The full InChI is InChI=1S/C30H34BFN2O5/c1-29(2)30(3,4)39-31(38-29)27-16-24(20-8-10-22(32)11-9-20)21(17-34(27)28-7-5-6-14-33-28)18-35-23-12-13-25-26(15-23)37-19-36-25/h5-15,21,24,27H,16-19H2,1-4H3/t21?,24?,27-/m1/s1.
What are the key properties of 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine?
2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine has a molecular weight of 532.42 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]pyridine is sourced from PubChem (CID 164680092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).