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

C22H27Cl2NO4 — CID 175986579

IUPACtert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1ccc(COc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C22H27Cl2NO4/c1-22(2,3)29-21(26)25-11-5-4-6-16(25)13-17-8-9-18(28-17)14-27-20-10-7-15(23)12-19(20)24/h7-10,12,16H,4-6,11,13-14H2,1-3H3
InChIKeyMYGFBMOARMRTMP-UHFFFAOYSA-N
MW440.37 g/mol
LogP6.50
Rot. Bonds5

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

tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 175986579) has the molecular formula C22H27Cl2NO4 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
PubChem CID175986579
Molecular FormulaC22H27Cl2NO4
Molecular Weight440.37 g/mol
Exact Mass439.13
IUPAC Nametert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1ccc(COc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C22H27Cl2NO4/c1-22(2,3)29-21(26)25-11-5-4-6-16(25)13-17-8-9-18(28-17)14-27-20-10-7-15(23)12-19(20)24/h7-10,12,16H,4-6,11,13-14H2,1-3H3
InChIKeyMYGFBMOARMRTMP-UHFFFAOYSA-N
XLogP6.50
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 ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl 2-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-1-carboxylate
CID 175986606
tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173536
tert-butyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-1-carboxylate
CID 86629001
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate
CID 175987701
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 19367194
tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 142326148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate (CID 175986579) is tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1Cc1ccc(COc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is MYGFBMOARMRTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO4/c1-22(2,3)29-21(26)25-11-5-4-6-16(25)13-17-8-9-18(28-17)14-27-20-10-7-15(23)12-19(20)24/h7-10,12,16H,4-6,11,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 440.37 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175986579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).