1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate

C16H19F2NO4 — CID 71226261

IUPAC1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19F2NO4/c1-22-15(20)12-7-8-13(14(17)18)19(9-12)16(21)23-10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-/m1/s1
InChIKeySZWKXNACCRPEGU-CHWSQXEVSA-N
MW327.33 g/mol
LogP2.84
Rot. Bonds4

About 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate (PubChem CID 71226261) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate
PubChem CID71226261
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19F2NO4/c1-22-15(20)12-7-8-13(14(17)18)19(9-12)16(21)23-10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-/m1/s1
InChIKeySZWKXNACCRPEGU-CHWSQXEVSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate (CID 71226261) is 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1CC[C@H](C(F)F)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate?
The InChIKey is SZWKXNACCRPEGU-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-22-15(20)12-7-8-13(14(17)18)19(9-12)16(21)23-10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate has a molecular weight of 327.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (3R,6R)-6-(difluoromethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 71226261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).