2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol

C18H31BN4O3 — CID 99867449

IUPAC2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol
SMILESCC1(C)OB(c2cnc(N3CCC[C@@H](CNCCO)C3)nc2)OC1(C)C
InChIInChI=1S/C18H31BN4O3/c1-17(2)18(3,4)26-19(25-17)15-11-21-16(22-12-15)23-8-5-6-14(13-23)10-20-7-9-24/h11-12,14,20,24H,5-10,13H2,1-4H3/t14-/m0/s1
InChIKeyYBISLHHWXHYTFD-AWEZNQCLSA-N
MW362.28 g/mol
LogP0.57
Rot. Bonds6

About 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol

2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol (PubChem CID 99867449) has the molecular formula C18H31BN4O3 and a molecular weight of 362.28 g/mol. Its IUPAC name is 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol
PubChem CID99867449
Molecular FormulaC18H31BN4O3
Molecular Weight362.28 g/mol
Exact Mass362.25
IUPAC Name2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol
SMILESCC1(C)OB(c2cnc(N3CCC[C@@H](CNCCO)C3)nc2)OC1(C)C
InChIInChI=1S/C18H31BN4O3/c1-17(2)18(3,4)26-19(25-17)15-11-21-16(22-12-15)23-8-5-6-14(13-23)10-20-7-9-24/h11-12,14,20,24H,5-10,13H2,1-4H3/t14-/m0/s1
InChIKeyYBISLHHWXHYTFD-AWEZNQCLSA-N
XLogP0.57
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol?
The IUPAC name of 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol (CID 99867449) is 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol?
The canonical SMILES for 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol is CC1(C)OB(c2cnc(N3CCC[C@@H](CNCCO)C3)nc2)OC1(C)C.
What is the InChIKey of 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol?
The InChIKey is YBISLHHWXHYTFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31BN4O3/c1-17(2)18(3,4)26-19(25-17)15-11-21-16(22-12-15)23-8-5-6-14(13-23)10-20-7-9-24/h11-12,14,20,24H,5-10,13H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol?
2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol has a molecular weight of 362.28 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol is sourced from PubChem (CID 99867449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).