1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate

C15H25F2NO4 — CID 176883208

IUPAC1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate
SMILESCC[C@@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CC[C@@H]1C(F)F
InChIInChI=1S/C15H25F2NO4/c1-6-15(12(19)21-5)9-18(8-7-10(15)11(16)17)13(20)22-14(2,3)4/h10-11H,6-9H2,1-5H3/t10-,15-/m1/s1
InChIKeySTDILRUNHKJWMX-MEBBXXQBSA-N
MW321.36 g/mol
LogP3.08
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate (PubChem CID 176883208) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate
PubChem CID176883208
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate
SMILESCC[C@@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CC[C@@H]1C(F)F
InChIInChI=1S/C15H25F2NO4/c1-6-15(12(19)21-5)9-18(8-7-10(15)11(16)17)13(20)22-14(2,3)4/h10-11H,6-9H2,1-5H3/t10-,15-/m1/s1
InChIKeySTDILRUNHKJWMX-MEBBXXQBSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate (CID 176883208) is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate is CC[C@@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CC[C@@H]1C(F)F.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate?
The InChIKey is STDILRUNHKJWMX-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-6-15(12(19)21-5)9-18(8-7-10(15)11(16)17)13(20)22-14(2,3)4/h10-11H,6-9H2,1-5H3/t10-,15-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate has a molecular weight of 321.36 g/mol, XLogP of 3.08, 3 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 (3S,4S)-4-(difluoromethyl)-3-ethylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 176883208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).