(2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone

C16H23ClN2O2 — CID 114678233

IUPAC(2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)nc(C(C)(C)C)c2)CCC1O
InChIInChI=1S/C16H23ClN2O2/c1-10-9-19(6-5-12(10)20)15(21)11-7-13(16(2,3)4)18-14(17)8-11/h7-8,10,12,20H,5-6,9H2,1-4H3
InChIKeyLFOYDBSMJJTUJS-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.88
Rot. Bonds1

About (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone

(2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 114678233) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID114678233
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name(2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)nc(C(C)(C)C)c2)CCC1O
InChIInChI=1S/C16H23ClN2O2/c1-10-9-19(6-5-12(10)20)15(21)11-7-13(16(2,3)4)18-14(17)8-11/h7-8,10,12,20H,5-6,9H2,1-4H3
InChIKeyLFOYDBSMJJTUJS-UHFFFAOYSA-N
XLogP2.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone (CID 114678233) is (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone is CC1CN(C(=O)c2cc(Cl)nc(C(C)(C)C)c2)CCC1O.
What is the InChIKey of (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is LFOYDBSMJJTUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-10-9-19(6-5-12(10)20)15(21)11-7-13(16(2,3)4)18-14(17)8-11/h7-8,10,12,20H,5-6,9H2,1-4H3.
What are the key properties of (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
(2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 310.82 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 114678233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).