4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid

C14H15F2NO4 — CID 141222782

IUPAC4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C14H15F2NO4/c15-14(16)20-11-2-1-10(8-12(11)21-14)7-9-3-5-17(6-4-9)13(18)19/h1-2,8-9H,3-7H2,(H,18,19)
InChIKeyYHZMDGOPEFZNMX-UHFFFAOYSA-N
MW299.27 g/mol
LogP2.94
Rot. Bonds2

About 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 141222782) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid
PubChem CID141222782
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C14H15F2NO4/c15-14(16)20-11-2-1-10(8-12(11)21-14)7-9-3-5-17(6-4-9)13(18)19/h1-2,8-9H,3-7H2,(H,18,19)
InChIKeyYHZMDGOPEFZNMX-UHFFFAOYSA-N
XLogP2.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
CID 66974052
4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 67000077
4-[(6-fluoronaphthalen-2-yl)methyl]piperidine-1-carboxylic acid
CID 118164700
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70654441
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 166251796
4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid
CID 66999625
1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70737453
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N,N-dimethylmethanamine
CID 142063665
(4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 46086874
1-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-hydroxyethanone
CID 122138939

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid (CID 141222782) is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(Cc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is YHZMDGOPEFZNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c15-14(16)20-11-2-1-10(8-12(11)21-14)7-9-3-5-17(6-4-9)13(18)19/h1-2,8-9H,3-7H2,(H,18,19).
What are the key properties of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid?
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 299.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141222782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).