tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol

C28H35NO4 — CID 174435135

IUPACtert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol
SMILESCC(C)(C)OC=O.OCc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H25NO2.C5H10O2/c25-15-17-5-9-20(10-6-17)22-11-12-24-14-23(22)26-16-18-7-8-19-3-1-2-4-21(19)13-18;1-5(2,3)7-4-6/h1-10,13,22-25H,11-12,14-16H2;4H,1-3H3
InChIKeyBRHUQXSBTYPBIK-UHFFFAOYSA-N
MW449.59 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol

tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol (PubChem CID 174435135) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol.

Molecular Properties

Compound Nametert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol
PubChem CID174435135
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Nametert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol
SMILESCC(C)(C)OC=O.OCc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H25NO2.C5H10O2/c25-15-17-5-9-20(10-6-17)22-11-12-24-14-23(22)26-16-18-7-8-19-3-1-2-4-21(19)13-18;1-5(2,3)7-4-6/h1-10,13,22-25H,11-12,14-16H2;4H,1-3H3
InChIKeyBRHUQXSBTYPBIK-UHFFFAOYSA-N
XLogP4.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol?
The IUPAC name of tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol (CID 174435135) is tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol.
What is the SMILES notation for tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol?
The canonical SMILES for tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol is CC(C)(C)OC=O.OCc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol?
The InChIKey is BRHUQXSBTYPBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2.C5H10O2/c25-15-17-5-9-20(10-6-17)22-11-12-24-14-23(22)26-16-18-7-8-19-3-1-2-4-21(19)13-18;1-5(2,3)7-4-6/h1-10,13,22-25H,11-12,14-16H2;4H,1-3H3.
What are the key properties of tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol?
tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol has a molecular weight of 449.59 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol is sourced from PubChem (CID 174435135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).