tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate

C21H29F2N3O6 — CID 59587227

IUPACtert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OCC(F)F)ccc1N(C(N)=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29F2N3O6/c1-21(2,3)32-20(29)25-9-7-13(8-10-25)26(19(24)28)16-6-5-14(31-12-17(22)23)11-15(16)18(27)30-4/h5-6,11,13,17H,7-10,12H2,1-4H3,(H2,24,28)
InChIKeyJRSLMZMXYXMESF-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate

tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate (PubChem CID 59587227) has the molecular formula C21H29F2N3O6 and a molecular weight of 457.47 g/mol. Its IUPAC name is tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate
PubChem CID59587227
Molecular FormulaC21H29F2N3O6
Molecular Weight457.47 g/mol
Exact Mass457.20
IUPAC Nametert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OCC(F)F)ccc1N(C(N)=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29F2N3O6/c1-21(2,3)32-20(29)25-9-7-13(8-10-25)26(19(24)28)16-6-5-14(31-12-17(22)23)11-15(16)18(27)30-4/h5-6,11,13,17H,7-10,12H2,1-4H3,(H2,24,28)
InChIKeyJRSLMZMXYXMESF-UHFFFAOYSA-N
XLogP3.40
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate (CID 59587227) is tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate is COC(=O)c1cc(OCC(F)F)ccc1N(C(N)=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
The InChIKey is JRSLMZMXYXMESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O6/c1-21(2,3)32-20(29)25-9-7-13(8-10-25)26(19(24)28)16-6-5-14(31-12-17(22)23)11-15(16)18(27)30-4/h5-6,11,13,17H,7-10,12H2,1-4H3,(H2,24,28).
What are the key properties of tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-carbamoyl-4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 59587227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).