1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine

C22H45NO3 — CID 172518189

IUPAC1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine
SMILESCC(C)(C)OCC1C(OC(C)(C)C)C(OC(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C22H45NO3/c1-19(2,3)23-14-13-17(25-21(7,8)9)18(26-22(10,11)12)16(23)15-24-20(4,5)6/h16-18H,13-15H2,1-12H3
InChIKeyVAHMZGHYZXNSNL-UHFFFAOYSA-N
MW371.61 g/mol
LogP5.04
Rot. Bonds4

About 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine

1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine (PubChem CID 172518189) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine
PubChem CID172518189
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Name1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine
SMILESCC(C)(C)OCC1C(OC(C)(C)C)C(OC(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C22H45NO3/c1-19(2,3)23-14-13-17(25-21(7,8)9)18(26-22(10,11)12)16(23)15-24-20(4,5)6/h16-18H,13-15H2,1-12H3
InChIKeyVAHMZGHYZXNSNL-UHFFFAOYSA-N
XLogP5.04
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine?
The IUPAC name of 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine (CID 172518189) is 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine.
What is the SMILES notation for 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine?
The canonical SMILES for 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine is CC(C)(C)OCC1C(OC(C)(C)C)C(OC(C)(C)C)CCN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine?
The InChIKey is VAHMZGHYZXNSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO3/c1-19(2,3)23-14-13-17(25-21(7,8)9)18(26-22(10,11)12)16(23)15-24-20(4,5)6/h16-18H,13-15H2,1-12H3.
What are the key properties of 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine?
1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine has a molecular weight of 371.61 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine is sourced from PubChem (CID 172518189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).