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

C16H23F3N2O5 — CID 166454737

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)N2CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H23F3N2O5/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)
InChIKeyWSQMWQDXRRBDLE-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.11
Rot. Bonds2

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

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 166454737) has the molecular formula C16H23F3N2O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid
PubChem CID166454737
Molecular FormulaC16H23F3N2O5
Molecular Weight380.36 g/mol
Exact Mass380.16
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)N2CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H23F3N2O5/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)
InChIKeyWSQMWQDXRRBDLE-UHFFFAOYSA-N
XLogP2.11
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-Difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 166454672
Lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate
CID 166454736
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 166454784
1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate
CID 166454788
Dilithium;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate;hydroxide;hydrate
CID 175819318
4-Carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59486918
4-(Dimethylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 172761358

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid (CID 166454737) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)N2CC(C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is WSQMWQDXRRBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O5/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).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 380.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 166454737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).