tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate

C22H27Cl2NO4 — CID 164601895

IUPACtert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(COc3ccc(Cl)cc3Cl)o2)CC1
InChIInChI=1S/C22H27Cl2NO4/c1-22(2,3)29-21(26)25-10-8-15(9-11-25)12-17-5-6-18(28-17)14-27-20-7-4-16(23)13-19(20)24/h4-7,13,15H,8-12,14H2,1-3H3
InChIKeyMESSPZCEQLCGKH-UHFFFAOYSA-N
MW440.37 g/mol
LogP6.36
Rot. Bonds5

About tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 164601895) has the molecular formula C22H27Cl2NO4 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
PubChem CID164601895
Molecular FormulaC22H27Cl2NO4
Molecular Weight440.37 g/mol
Exact Mass439.13
IUPAC Nametert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(COc3ccc(Cl)cc3Cl)o2)CC1
InChIInChI=1S/C22H27Cl2NO4/c1-22(2,3)29-21(26)25-10-8-15(9-11-25)12-17-5-6-18(28-17)14-27-20-7-4-16(23)13-19(20)24/h4-7,13,15H,8-12,14H2,1-3H3
InChIKeyMESSPZCEQLCGKH-UHFFFAOYSA-N
XLogP6.36
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 175986579
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 171620456
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188786
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919320
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
CID 167595754
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
N-(cyclopropylmethyl)-5-[(2,4-dichlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 95748474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate (CID 164601895) is tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc(COc3ccc(Cl)cc3Cl)o2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is MESSPZCEQLCGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO4/c1-22(2,3)29-21(26)25-10-8-15(9-11-25)12-17-5-6-18(28-17)14-27-20-7-4-16(23)13-19(20)24/h4-7,13,15H,8-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 440.37 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164601895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).