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

C20H28F2N2O5 — CID 59587198

IUPACtert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OCC(F)F)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28F2N2O5/c1-20(2,3)29-19(26)24-9-7-13(8-10-24)23-16-6-5-14(28-12-17(21)22)11-15(16)18(25)27-4/h5-6,11,13,17,23H,7-10,12H2,1-4H3
InChIKeyLRUMVJVJFHKOJY-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.93
Rot. Bonds6

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

tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate (PubChem CID 59587198) has the molecular formula C20H28F2N2O5 and a molecular weight of 414.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate
PubChem CID59587198
Molecular FormulaC20H28F2N2O5
Molecular Weight414.45 g/mol
Exact Mass414.20
IUPAC Nametert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OCC(F)F)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28F2N2O5/c1-20(2,3)29-19(26)24-9-7-13(8-10-24)23-16-6-5-14(28-12-17(21)22)11-15(16)18(25)27-4/h5-6,11,13,17,23H,7-10,12H2,1-4H3
InChIKeyLRUMVJVJFHKOJY-UHFFFAOYSA-N
XLogP3.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate (CID 59587198) is tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate is COC(=O)c1cc(OCC(F)F)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
The InChIKey is LRUMVJVJFHKOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O5/c1-20(2,3)29-19(26)24-9-7-13(8-10-24)23-16-6-5-14(28-12-17(21)22)11-15(16)18(25)27-4/h5-6,11,13,17,23H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,2-difluoroethoxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 59587198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).