tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate

C24H29F2NO3 — CID 157496169

IUPACtert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate
SMILESCc1cc(F)c(OCc2ccccc2C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C24H29F2NO3/c1-16-13-20(25)22(21(26)14-16)29-15-18-7-5-6-8-19(18)17-9-11-27(12-10-17)23(28)30-24(2,3)4/h5-8,13-14,17H,9-12,15H2,1-4H3
InChIKeyBXVZJXOIIORMQB-UHFFFAOYSA-N
MW417.50 g/mol
LogP5.97
Rot. Bonds4

About tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate (PubChem CID 157496169) has the molecular formula C24H29F2NO3 and a molecular weight of 417.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate
PubChem CID157496169
Molecular FormulaC24H29F2NO3
Molecular Weight417.50 g/mol
Exact Mass417.21
IUPAC Nametert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate
SMILESCc1cc(F)c(OCc2ccccc2C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C24H29F2NO3/c1-16-13-20(25)22(21(26)14-16)29-15-18-7-5-6-8-19(18)17-9-11-27(12-10-17)23(28)30-24(2,3)4/h5-8,13-14,17H,9-12,15H2,1-4H3
InChIKeyBXVZJXOIIORMQB-UHFFFAOYSA-N
XLogP5.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
CID 161345666
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 142946477
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate (CID 157496169) is tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate is Cc1cc(F)c(OCc2ccccc2C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is BXVZJXOIIORMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO3/c1-16-13-20(25)22(21(26)14-16)29-15-18-7-5-6-8-19(18)17-9-11-27(12-10-17)23(28)30-24(2,3)4/h5-8,13-14,17H,9-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 157496169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).