tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate

C25H41NO5 — CID 134492988

IUPACtert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCCCOCCCCOCc2ccccc2)CC1
InChIInChI=1S/C25H41NO5/c1-25(2,3)31-24(27)26-15-13-23(14-16-26)30-20-10-9-18-28-17-7-8-19-29-21-22-11-5-4-6-12-22/h4-6,11-12,23H,7-10,13-21H2,1-3H3
InChIKeyWUOCXQJUYMONES-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.20
Rot. Bonds13

About tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate

tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate (PubChem CID 134492988) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
PubChem CID134492988
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Nametert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCCCOCCCCOCc2ccccc2)CC1
InChIInChI=1S/C25H41NO5/c1-25(2,3)31-24(27)26-15-13-23(14-16-26)30-20-10-9-18-28-17-7-8-19-29-21-22-11-5-4-6-12-22/h4-6,11-12,23H,7-10,13-21H2,1-3H3
InChIKeyWUOCXQJUYMONES-UHFFFAOYSA-N
XLogP5.20
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate (CID 134492988) is tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCCCOCCCCOCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate?
The InChIKey is WUOCXQJUYMONES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5/c1-25(2,3)31-24(27)26-15-13-23(14-16-26)30-20-10-9-18-28-17-7-8-19-29-21-22-11-5-4-6-12-22/h4-6,11-12,23H,7-10,13-21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate has a molecular weight of 435.61 g/mol, XLogP of 5.20, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate is sourced from PubChem (CID 134492988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).