lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate

C16H22F3LiN2O5 — CID 166454736

IUPAClithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)[O-])(C(=O)N2CC(C(F)(F)F)C2)CC1.[Li+]
InChIInChI=1S/C16H23F3N2O5.Li/c1-14(2,3)26-13(25)20-6-4-15(5-7-20,12(23)24)11(22)21-8-10(9-21)16(17,18)19;/h10H,4-9H2,1-3H3,(H,23,24);/q;+1/p-1
InChIKeyUMQQNRUFVUCEBA-UHFFFAOYSA-M
MW386.30 g/mol
LogP-2.22
Rot. Bonds2

About lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate

lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate (PubChem CID 166454736) has the molecular formula C16H22F3LiN2O5 and a molecular weight of 386.30 g/mol. Its IUPAC name is lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namelithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate
PubChem CID166454736
Molecular FormulaC16H22F3LiN2O5
Molecular Weight386.30 g/mol
Exact Mass386.16
IUPAC Namelithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)[O-])(C(=O)N2CC(C(F)(F)F)C2)CC1.[Li+]
InChIInChI=1S/C16H23F3N2O5.Li/c1-14(2,3)26-13(25)20-6-4-15(5-7-20,12(23)24)11(22)21-8-10(9-21)16(17,18)19;/h10H,4-9H2,1-3H3,(H,23,24);/q;+1/p-1
InChIKeyUMQQNRUFVUCEBA-UHFFFAOYSA-M
XLogP-2.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate with MolForge

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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
1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate
CID 166454777
1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate
CID 166454788
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

Frequently Asked Questions

What is the IUPAC name of lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate?
The IUPAC name of lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate (CID 166454736) is lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)[O-])(C(=O)N2CC(C(F)(F)F)C2)CC1.[Li+].
What is the InChIKey of lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate?
The InChIKey is UMQQNRUFVUCEBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23F3N2O5.Li/c1-14(2,3)26-13(25)20-6-4-15(5-7-20,12(23)24)11(22)21-8-10(9-21)16(17,18)19;/h10H,4-9H2,1-3H3,(H,23,24);/q;+1/p-1.
What are the key properties of lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate?
lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate has a molecular weight of 386.30 g/mol, XLogP of -2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 166454736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).