1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate

C15H25F2NO4 — CID 90328367

IUPAC1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate
SMILESCCC1CC(F)(F)C(C)[C@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO4/c1-7-10-8-15(16,17)9(2)11(12(19)21-6)18(10)13(20)22-14(3,4)5/h9-11H,7-8H2,1-6H3/t9?,10?,11-/m1/s1
InChIKeyPTLVGJJZSKVZPI-VQXHTEKXSA-N
MW321.36 g/mol
LogP3.22
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate (PubChem CID 90328367) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate
PubChem CID90328367
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate
SMILESCCC1CC(F)(F)C(C)[C@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO4/c1-7-10-8-15(16,17)9(2)11(12(19)21-6)18(10)13(20)22-14(3,4)5/h9-11H,7-8H2,1-6H3/t9?,10?,11-/m1/s1
InChIKeyPTLVGJJZSKVZPI-VQXHTEKXSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
CID 167425149
1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate
CID 177206838
2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328162
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
tert-butyl (2S,3R,4S,6R)-2,6-diethyl-3,4-dimethylpiperidine-1-carboxylate
CID 71137841
2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328135
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
CID 10378583
1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
CID 174321735
2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 166561304
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
1-O-tert-butyl 3-O-methyl (5R)-5-ethyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 170406657

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate (CID 90328367) is 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate is CCC1CC(F)(F)C(C)[C@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate?
The InChIKey is PTLVGJJZSKVZPI-VQXHTEKXSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-7-10-8-15(16,17)9(2)11(12(19)21-6)18(10)13(20)22-14(3,4)5/h9-11H,7-8H2,1-6H3/t9?,10?,11-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate has a molecular weight of 321.36 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 90328367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).