tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate

C20H27FN2O5 — CID 70120102

IUPACtert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)OCC(=O)c1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27FN2O5/c1-20(2,3)28-19(26)23-11-9-16(10-12-23)22(4)18(25)27-13-17(24)14-5-7-15(21)8-6-14/h5-8,16H,9-13H2,1-4H3
InChIKeyYCCBIGKBVHWAAN-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate (PubChem CID 70120102) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate
PubChem CID70120102
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)OCC(=O)c1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27FN2O5/c1-20(2,3)28-19(26)23-11-9-16(10-12-23)22(4)18(25)27-13-17(24)14-5-7-15(21)8-6-14/h5-8,16H,9-13H2,1-4H3
InChIKeyYCCBIGKBVHWAAN-UHFFFAOYSA-N
XLogP3.48
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate (CID 70120102) is tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate is CN(C(=O)OCC(=O)c1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate?
The InChIKey is YCCBIGKBVHWAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-20(2,3)28-19(26)23-11-9-16(10-12-23)22(4)18(25)27-13-17(24)14-5-7-15(21)8-6-14/h5-8,16H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70120102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).