4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C15H24F2N2O5 — CID 166454672

IUPAC4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(F)(F)CNC(=O)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24F2N2O5/c1-13(2,3)24-12(23)19-7-5-15(6-8-19,11(21)22)10(20)18-9-14(4,16)17/h5-9H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyIFQIWLNNYKUVCA-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.86
Rot. Bonds4

About 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 166454672) has the molecular formula C15H24F2N2O5 and a molecular weight of 350.36 g/mol. Its IUPAC name is 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID166454672
Molecular FormulaC15H24F2N2O5
Molecular Weight350.36 g/mol
Exact Mass350.17
IUPAC Name4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(F)(F)CNC(=O)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24F2N2O5/c1-13(2,3)24-12(23)19-7-5-15(6-8-19,11(21)22)10(20)18-9-14(4,16)17/h5-9H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyIFQIWLNNYKUVCA-UHFFFAOYSA-N
XLogP1.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-Dimethylethyl) 4-(aminomethyl)-1,4-piperidinedicarboxylate
CID 71089163
1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate
CID 88991157
Tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroacetamido)methyl]piperidine-1-carboxylate
CID 156250082
1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate
CID 166454777
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 166454784
Tert-butyl 4-[difluoro(methylcarbamoyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 165768736
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid
CID 166454737
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-(2,2,2-trifluoroacetamido)piperidine-4-carboxylic acid
CID 167720787
1-(Tert-butoxycarbonyl)-4-((tert-butoxycarbonylamino)methyl)piperidine-4-carboxylic acid
CID 59322355
4-Carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59486918
Tert-butyl 4-(hydroxymethyl)-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 71134848
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid
CID 90853622

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 166454672) is 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(F)(F)CNC(=O)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is IFQIWLNNYKUVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2O5/c1-13(2,3)24-12(23)19-7-5-15(6-8-19,11(21)22)10(20)18-9-14(4,16)17/h5-9H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 350.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 166454672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).