tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate

C23H37NO4 — CID 123723111

IUPACtert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
SMILESCOC(C)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C23H37NO4/c1-17-16-20(9-10-21(17)18(2)26-6)27-15-7-8-19-11-13-24(14-12-19)22(25)28-23(3,4)5/h9-10,16,18-19H,7-8,11-15H2,1-6H3
InChIKeyOJZXPBAWFZSCCD-UHFFFAOYSA-N
MW391.55 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate (PubChem CID 123723111) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
PubChem CID123723111
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Nametert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
SMILESCOC(C)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C23H37NO4/c1-17-16-20(9-10-21(17)18(2)26-6)27-15-7-8-19-11-13-24(14-12-19)22(25)28-23(3,4)5/h9-10,16,18-19H,7-8,11-15H2,1-6H3
InChIKeyOJZXPBAWFZSCCD-UHFFFAOYSA-N
XLogP5.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 143776645
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate
CID 159636919
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[3-[4-(5-aminopentanoyl)-3-fluorophenoxy]propyl]piperidine-1-carboxylate
CID 153112175
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate
CID 97176060
tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate
CID 170529763
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 87261464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate (CID 123723111) is tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate is COC(C)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate?
The InChIKey is OJZXPBAWFZSCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-17-16-20(9-10-21(17)18(2)26-6)27-15-7-8-19-11-13-24(14-12-19)22(25)28-23(3,4)5/h9-10,16,18-19H,7-8,11-15H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate has a molecular weight of 391.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 123723111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).