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

C22H31F3N2O5 — CID 156761240

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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Related Compounds

tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761233
(3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid
CID 166745867
tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
CID 166745598
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
CID 175360368
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate
CID 171807582
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828

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).