1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate

C13H22FNO4 — CID 177327200

IUPAC1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate
SMILES[2H]C([2H])([2H])C1(C(=O)OC)CC(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22FNO4/c1-12(2,3)19-11(17)15-7-9(14)6-13(4,8-15)10(16)18-5/h9H,6-8H2,1-5H3/i4D3
InChIKeyUXGHPVPYMRJEOF-GKOSEXJESA-N
MW278.34 g/mol
LogP2.14
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate (PubChem CID 177327200) has the molecular formula C13H22FNO4 and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate
PubChem CID177327200
Molecular FormulaC13H22FNO4
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Name1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate
SMILES[2H]C([2H])([2H])C1(C(=O)OC)CC(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22FNO4/c1-12(2,3)19-11(17)15-7-9(14)6-13(4,8-15)10(16)18-5/h9H,6-8H2,1-5H3/i4D3
InChIKeyUXGHPVPYMRJEOF-GKOSEXJESA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
CID 162723963
(3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66595887
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
(3S,5S)-5-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 156592405
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 162394078
1-O-tert-butyl 3-O-methyl 3-methyl-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 167358683
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 123240924
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate (CID 177327200) is 1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate is [2H]C([2H])([2H])C1(C(=O)OC)CC(F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate?
The InChIKey is UXGHPVPYMRJEOF-GKOSEXJESA-N. The full InChI is InChI=1S/C13H22FNO4/c1-12(2,3)19-11(17)15-7-9(14)6-13(4,8-15)10(16)18-5/h9H,6-8H2,1-5H3/i4D3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate has a molecular weight of 278.34 g/mol, XLogP of 2.14, 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 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 177327200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).