3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid

C12H19F2NO4 — CID 174746310

IUPAC3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C12H19F2NO4/c1-3-4-5-19-9(16)11(2)6-12(13,14)8-15(7-11)10(17)18/h3-8H2,1-2H3,(H,17,18)
InChIKeyFZBLKKZTAMUVHT-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.36
Rot. Bonds4

About 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid

3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid (PubChem CID 174746310) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid
PubChem CID174746310
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C12H19F2NO4/c1-3-4-5-19-9(16)11(2)6-12(13,14)8-15(7-11)10(17)18/h3-8H2,1-2H3,(H,17,18)
InChIKeyFZBLKKZTAMUVHT-UHFFFAOYSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(Tert-butoxy)carbonyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 66521743
1-Tert-butyl 3-methyl 5,5-difluoropiperidine-1,3-dicarboxylate
CID 68309262
1-[(Tert-butoxy)carbonyl]-4,4-difluoropiperidine-3-carboxylic acid
CID 72207349
1,3-Piperidinedicarboxylic acid, 5-(trifluoromethyl)-, 1-(1,1-dimethylethyl) ester
CID 126970290
1-[(Tert-butoxy)carbonyl]-3-(trifluoromethyl)piperidine-3-carboxylic acid
CID 137935213
1-(tert-Butoxycarbonyl)-3-(difluoromethyl)piperidine-3-carboxylic acid
CID 170914658
(3R)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 97128215
Rel-1-(tert-butyl) 3-ethyl (3R,4S)-4-fluoropiperidine-1,3-dicarboxylate
CID 124705518
Ethyl 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylate
CID 19622900
Ethyl 1-boc-3-fluoropiperidine-3-carboxylate
CID 49761218
1-Tert-butyl 3-ethyl 4,4-difluoropiperidine-1,3-dicarboxylate
CID 49761284
1-Tert-butyl 3-ethyl 5-fluoropiperidine-1,3-dicarboxylate
CID 49761290

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid (CID 174746310) is 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid is CCCCOC(=O)C1(C)CN(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid?
The InChIKey is FZBLKKZTAMUVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-3-4-5-19-9(16)11(2)6-12(13,14)8-15(7-11)10(17)18/h3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid?
3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-5,5-difluoro-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 174746310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).