tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate

C17H24ClNO3 — CID 154662433

IUPACtert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)22-16(20)19-10-8-13(9-11-19)12-21-15-7-5-4-6-14(15)18/h4-7,13H,8-12H2,1-3H3
InChIKeyXWIVXJQTOLIUSW-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.37
Rot. Bonds3

About tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 154662433) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
PubChem CID154662433
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)22-16(20)19-10-8-13(9-11-19)12-21-15-7-5-4-6-14(15)18/h4-7,13H,8-12H2,1-3H3
InChIKeyXWIVXJQTOLIUSW-UHFFFAOYSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl 4-[(2-amino-3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 154815063
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 169358975
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588
tert-butyl 4-[[2-amino-2-(2-chlorophenyl)ethoxy]methyl]piperidine-1-carboxylate
CID 69309645
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate (CID 154662433) is tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is XWIVXJQTOLIUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-17(2,3)22-16(20)19-10-8-13(9-11-19)12-21-15-7-5-4-6-14(15)18/h4-7,13H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 154662433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).