1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate

C17H25F3N2O5 — CID 166454788

IUPAC1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)N2CC(C(F)(F)F)C2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25F3N2O5/c1-15(2,3)27-14(25)21-7-5-16(6-8-21,13(24)26-4)12(23)22-9-11(10-22)17(18,19)20/h11H,5-10H2,1-4H3
InChIKeyTWVNJDOEXSFBSE-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.20
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate (PubChem CID 166454788) has the molecular formula C17H25F3N2O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate
PubChem CID166454788
Molecular FormulaC17H25F3N2O5
Molecular Weight394.39 g/mol
Exact Mass394.17
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)N2CC(C(F)(F)F)C2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25F3N2O5/c1-15(2,3)27-14(25)21-7-5-16(6-8-21,13(24)26-4)12(23)22-9-11(10-22)17(18,19)20/h11H,5-10H2,1-4H3
InChIKeyTWVNJDOEXSFBSE-UHFFFAOYSA-N
XLogP2.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate
CID 166454705
Lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate
CID 166454736
1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate
CID 166454777
Tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167439467
Dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate
CID 175819318
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid
CID 166454737
4-Dimethylcarbamoyl-piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester
CID 59509452

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate (CID 166454788) is 1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate is COC(=O)C1(C(=O)N2CC(C(F)(F)F)C2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate?
The InChIKey is TWVNJDOEXSFBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O5/c1-15(2,3)27-14(25)21-7-5-16(6-8-21,13(24)26-4)12(23)22-9-11(10-22)17(18,19)20/h11H,5-10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate has a molecular weight of 394.39 g/mol, XLogP of 2.20, 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 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 166454788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).