1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate

C14H22F3NO4 — CID 70958184

IUPAC1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate
SMILESCC(OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C14H22F3NO4/c1-9(14(15,16)17)21-11(19)10-5-7-18(8-6-10)12(20)22-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyPGXCSOWWVKVWLE-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.13
Rot. Bonds2

About 1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate (PubChem CID 70958184) has the molecular formula C14H22F3NO4 and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate
PubChem CID70958184
Molecular FormulaC14H22F3NO4
Molecular Weight325.33 g/mol
Exact Mass325.15
IUPAC Name1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate
SMILESCC(OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C14H22F3NO4/c1-9(14(15,16)17)21-11(19)10-5-7-18(8-6-10)12(20)22-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyPGXCSOWWVKVWLE-UHFFFAOYSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.13
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 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate (CID 70958184) is 1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate is CC(OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate?
The InChIKey is PGXCSOWWVKVWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO4/c1-9(14(15,16)17)21-11(19)10-5-7-18(8-6-10)12(20)22-13(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate has a molecular weight of 325.33 g/mol, XLogP of 3.13, 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 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 70958184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).