tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate

C21H30Cl2N2O3 — CID 11212544

IUPACtert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C21H30Cl2N2O3/c1-21(2,3)28-20(26)25-10-6-15(7-11-25)24-12-8-16(9-13-24)27-17-4-5-18(22)19(23)14-17/h4-5,14-16H,6-13H2,1-3H3
InChIKeyFEZOKVOFDDONLX-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 11212544) has the molecular formula C21H30Cl2N2O3 and a molecular weight of 429.39 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID11212544
Molecular FormulaC21H30Cl2N2O3
Molecular Weight429.39 g/mol
Exact Mass428.16
IUPAC Nametert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C21H30Cl2N2O3/c1-21(2,3)28-20(26)25-10-6-15(7-11-25)24-12-8-16(9-13-24)27-17-4-5-18(22)19(23)14-17/h4-5,14-16H,6-13H2,1-3H3
InChIKeyFEZOKVOFDDONLX-UHFFFAOYSA-N
XLogP5.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]piperidin-1-yl]piperidine-1-carboxylate
CID 134413861
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine
CID 159437456
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide
CID 153458865
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-(1-cyclobutylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 86608801
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide
CID 153458867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate (CID 11212544) is tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is FEZOKVOFDDONLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O3/c1-21(2,3)28-20(26)25-10-6-15(7-11-25)24-12-8-16(9-13-24)27-17-4-5-18(22)19(23)14-17/h4-5,14-16H,6-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 429.39 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11212544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).