3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol

C15H27NO2 — CID 139362656

IUPAC3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(C(O)N2CC=C(C(C)(C)C)CC2)C1
InChIInChI=1S/C15H27NO2/c1-14(2,3)12-5-7-16(8-6-12)13(17)11-9-15(4,18)10-11/h5,11,13,17-18H,6-10H2,1-4H3
InChIKeySIKUQDPESPQAAZ-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.14
Rot. Bonds2

About 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol

3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol (PubChem CID 139362656) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol
PubChem CID139362656
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(C(O)N2CC=C(C(C)(C)C)CC2)C1
InChIInChI=1S/C15H27NO2/c1-14(2,3)12-5-7-16(8-6-12)13(17)11-9-15(4,18)10-11/h5,11,13,17-18H,6-10H2,1-4H3
InChIKeySIKUQDPESPQAAZ-UHFFFAOYSA-N
XLogP2.14
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol (CID 139362656) is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol is CC1(O)CC(C(O)N2CC=C(C(C)(C)C)CC2)C1.
What is the InChIKey of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol?
The InChIKey is SIKUQDPESPQAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-14(2,3)12-5-7-16(8-6-12)13(17)11-9-15(4,18)10-11/h5,11,13,17-18H,6-10H2,1-4H3.
What are the key properties of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol?
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol has a molecular weight of 253.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-hydroxymethyl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 139362656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).