dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate

C16H25F3Li2N2O7 — CID 175819318

IUPACdilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)[O-])(C(=O)N2CC(C(F)(F)F)C2)CC1.O.[Li+].[Li+].[OH-]
InChIInChI=1S/C16H23F3N2O5.2Li.2H2O/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);;;2*1H2/q;2*+1;;/p-2
InChIKeyKULXPHFFPHXFLM-UHFFFAOYSA-L
MW428.26 g/mol
LogP-6.22
Rot. Bonds2

About dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate

dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate (PubChem CID 175819318) has the molecular formula C16H25F3Li2N2O7 and a molecular weight of 428.26 g/mol. Its IUPAC name is dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate.

Molecular Properties

Compound Namedilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate
PubChem CID175819318
Molecular FormulaC16H25F3Li2N2O7
Molecular Weight428.26 g/mol
Exact Mass428.19
IUPAC Namedilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)[O-])(C(=O)N2CC(C(F)(F)F)C2)CC1.O.[Li+].[Li+].[OH-]
InChIInChI=1S/C16H23F3N2O5.2Li.2H2O/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);;;2*1H2/q;2*+1;;/p-2
InChIKeyKULXPHFFPHXFLM-UHFFFAOYSA-L
XLogP-6.22
TPSA151.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 5-6.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate?
The IUPAC name of dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate (CID 175819318) is dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate.
What is the SMILES notation for dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate?
The canonical SMILES for dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate is CC(C)(C)OC(=O)N1CCC(C(=O)[O-])(C(=O)N2CC(C(F)(F)F)C2)CC1.O.[Li+].[Li+].[OH-].
What is the InChIKey of dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate?
The InChIKey is KULXPHFFPHXFLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H23F3N2O5.2Li.2H2O/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);;;2*1H2/q;2*+1;;/p-2.
What are the key properties of dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate?
dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate has a molecular weight of 428.26 g/mol, XLogP of -6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 175819318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).