1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate

C16H25F2NO4 — CID 146675696

IUPAC1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(CC=C(F)F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25F2NO4/c1-5-22-13(20)16(9-7-12(17)18)8-6-10-19(11-16)14(21)23-15(2,3)4/h7H,5-6,8-11H2,1-4H3
InChIKeyZSEFFZDDKLYECO-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.74
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate (PubChem CID 146675696) has the molecular formula C16H25F2NO4 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate
PubChem CID146675696
Molecular FormulaC16H25F2NO4
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(CC=C(F)F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25F2NO4/c1-5-22-13(20)16(9-7-12(17)18)8-6-10-19(11-16)14(21)23-15(2,3)4/h7H,5-6,8-11H2,1-4H3
InChIKeyZSEFFZDDKLYECO-UHFFFAOYSA-N
XLogP3.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.74
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-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate (CID 146675696) is 1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate is CCOC(=O)C1(CC=C(F)F)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate?
The InChIKey is ZSEFFZDDKLYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO4/c1-5-22-13(20)16(9-7-12(17)18)8-6-10-19(11-16)14(21)23-15(2,3)4/h7H,5-6,8-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.74, 4 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-ethyl 3-(3,3-difluoroprop-2-enyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 146675696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).