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Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate

C22H31F3N2O5 — CID 156761240

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)c1cc(F)c(OC(F)F)c(N[C@@H](C)[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c1
InChIInChI=1S/C22H31F3N2O5/c1-12-11-27(21(29)32-22(3,4)5)8-7-15(12)13(2)26-17-10-14(19(28)30-6)9-16(23)18(17)31-20(24)25/h9-10,12-13,15,20,26H,7-8,11H2,1-6H3/t12-,13+,15+/m1/s1
InChIKeyJPEBXFOYUKRCGB-IPYPFGDCSA-N
MW460.49 g/mol
LogP4.91
Rot. Bonds6

About Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate

Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate (PubChem CID 156761240) has the molecular formula C22H31F3N2O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate
PubChem CID156761240
Molecular FormulaC22H31F3N2O5
Molecular Weight460.49 g/mol
Exact Mass460.22
IUPAC Nametert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)c1cc(F)c(OC(F)F)c(N[C@@H](C)[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c1
InChIInChI=1S/C22H31F3N2O5/c1-12-11-27(21(29)32-22(3,4)5)8-7-15(12)13(2)26-17-10-14(19(28)30-6)9-16(23)18(17)31-20(24)25/h9-10,12-13,15,20,26H,7-8,11H2,1-6H3/t12-,13+,15+/m1/s1
InChIKeyJPEBXFOYUKRCGB-IPYPFGDCSA-N
XLogP4.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate (CID 156761240) is tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate is COC(=O)c1cc(F)c(OC(F)F)c(N[C@@H](C)[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c1.
What is the InChIKey of Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is JPEBXFOYUKRCGB-IPYPFGDCSA-N. The full InChI is InChI=1S/C22H31F3N2O5/c1-12-11-27(21(29)32-22(3,4)5)8-7-15(12)13(2)26-17-10-14(19(28)30-6)9-16(23)18(17)31-20(24)25/h9-10,12-13,15,20,26H,7-8,11H2,1-6H3/t12-,13+,15+/m1/s1.
What are the key properties of Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate?
Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156761240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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