1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate

C16H26F2N2O4 — CID 146562474

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N2CCC(F)(F)CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26F2N2O4/c1-15(2,3)24-14(22)20-10-11(9-12(20)13(21)23-4)19-7-5-16(17,18)6-8-19/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyWPTRMMVPPSHFCS-NEPJUHHUSA-N
MW348.39 g/mol
LogP2.27
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 146562474) has the molecular formula C16H26F2N2O4 and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID146562474
Molecular FormulaC16H26F2N2O4
Molecular Weight348.39 g/mol
Exact Mass348.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N2CCC(F)(F)CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26F2N2O4/c1-15(2,3)24-14(22)20-10-11(9-12(20)13(21)23-4)19-7-5-16(17,18)6-8-19/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyWPTRMMVPPSHFCS-NEPJUHHUSA-N
XLogP2.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate (CID 146562474) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](N2CCC(F)(F)CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is WPTRMMVPPSHFCS-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H26F2N2O4/c1-15(2,3)24-14(22)20-10-11(9-12(20)13(21)23-4)19-7-5-16(17,18)6-8-19/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 348.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 146562474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).