tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate

C24H31NO4 — CID 163247926

IUPACtert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
SMILESCOC1(c2ccc(OCc3ccccc3)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H31NO4/c1-23(2,3)29-22(26)25-16-14-24(27-4,15-17-25)20-10-12-21(13-11-20)28-18-19-8-6-5-7-9-19/h5-13H,14-18H2,1-4H3
InChIKeyYQGAFBFVYZYCAM-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.14
Rot. Bonds5

About tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate

tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate (PubChem CID 163247926) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
PubChem CID163247926
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
SMILESCOC1(c2ccc(OCc3ccccc3)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H31NO4/c1-23(2,3)29-22(26)25-16-14-24(27-4,15-17-25)20-10-12-21(13-11-20)28-18-19-8-6-5-7-9-19/h5-13H,14-18H2,1-4H3
InChIKeyYQGAFBFVYZYCAM-UHFFFAOYSA-N
XLogP5.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate (CID 163247926) is tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate is COC1(c2ccc(OCc3ccccc3)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate?
The InChIKey is YQGAFBFVYZYCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-23(2,3)29-22(26)25-16-14-24(27-4,15-17-25)20-10-12-21(13-11-20)28-18-19-8-6-5-7-9-19/h5-13H,14-18H2,1-4H3.
What are the key properties of tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate?
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 163247926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).