4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone

C37H74N2O3 — CID 161225048

IUPAC4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCNCC1.CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1
InChIInChI=1S/C11H21NO.C9H19N.C9H18O.C8H16O/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;2*1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7/h10H,5-8H2,1-4H3;8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyUXZVISCSMGKIMX-UHFFFAOYSA-N
MW595.01 g/mol
LogP8.85
Rot. Bonds

About 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone

4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone (PubChem CID 161225048) has the molecular formula C37H74N2O3 and a molecular weight of 595.01 g/mol. Its IUPAC name is 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone
PubChem CID161225048
Molecular FormulaC37H74N2O3
Molecular Weight595.01 g/mol
Exact Mass594.57
IUPAC Name4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCNCC1.CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1
InChIInChI=1S/C11H21NO.C9H19N.C9H18O.C8H16O/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;2*1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7/h10H,5-8H2,1-4H3;8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyUXZVISCSMGKIMX-UHFFFAOYSA-N
XLogP8.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone?
The IUPAC name of 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone (CID 161225048) is 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone.
What is the SMILES notation for 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone?
The canonical SMILES for 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone is CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCNCC1.CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.
What is the InChIKey of 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone?
The InChIKey is UXZVISCSMGKIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.C9H19N.C9H18O.C8H16O/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;2*1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7/h10H,5-8H2,1-4H3;8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone?
4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone has a molecular weight of 595.01 g/mol, XLogP of 8.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone is sourced from PubChem (CID 161225048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).