tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate

C17H23ClFNO3 — CID 118110637

IUPACtert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(21)20-8-6-14(7-9-20)22-11-12-4-5-13(19)10-15(12)18/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyMUGZDMSXNGSASC-UHFFFAOYSA-N
MW343.83 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate

tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate (PubChem CID 118110637) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
PubChem CID118110637
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC Nametert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(21)20-8-6-14(7-9-20)22-11-12-4-5-13(19)10-15(12)18/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyMUGZDMSXNGSASC-UHFFFAOYSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
CID 122199847
tert-butyl 3-[2-(2-chloro-4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 107092862
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[(5-chloropyrazin-2-yl)methoxy]piperidine-1-carboxylate
CID 89148934
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812
tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
CID 58222063
tert-butyl (3S,4S)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carboxylate
CID 155142093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate (CID 118110637) is tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ccc(F)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate?
The InChIKey is MUGZDMSXNGSASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(21)20-8-6-14(7-9-20)22-11-12-4-5-13(19)10-15(12)18/h4-5,10,14H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate?
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate has a molecular weight of 343.83 g/mol, XLogP of 4.40, 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-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118110637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).