tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate

C32H37NO6 — CID 164571021

IUPACtert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(OCc3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)cc1
InChIInChI=1S/C32H37NO6/c1-5-36-30(34)26-10-8-24(9-11-26)25-12-16-27(17-13-25)37-22-23-6-14-28(15-7-23)38-29-18-20-33(21-19-29)31(35)39-32(2,3)4/h6-17,29H,5,18-22H2,1-4H3
InChIKeyCIYHXZYERYULKC-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.89
Rot. Bonds8

About tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate (PubChem CID 164571021) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate
PubChem CID164571021
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Nametert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(OCc3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)cc1
InChIInChI=1S/C32H37NO6/c1-5-36-30(34)26-10-8-24(9-11-26)25-12-16-27(17-13-25)37-22-23-6-14-28(15-7-23)38-29-18-20-33(21-19-29)31(35)39-32(2,3)4/h6-17,29H,5,18-22H2,1-4H3
InChIKeyCIYHXZYERYULKC-UHFFFAOYSA-N
XLogP6.89
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate (CID 164571021) is tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate is CCOC(=O)c1ccc(-c2ccc(OCc3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is CIYHXZYERYULKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c1-5-36-30(34)26-10-8-24(9-11-26)25-12-16-27(17-13-25)37-22-23-6-14-28(15-7-23)38-29-18-20-33(21-19-29)31(35)39-32(2,3)4/h6-17,29H,5,18-22H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 164571021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).