4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid

C16H21F2NO4 — CID 175504979

IUPAC4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid
SMILESCOC(OC)C1CCN(Cc2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C16H21F2NO4/c1-22-16(23-2)10-3-5-19(6-4-10)9-12-13(17)7-11(15(20)21)8-14(12)18/h7-8,10,16H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyJSWIKYKBASIGGF-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.49
Rot. Bonds6

About 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid

4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid (PubChem CID 175504979) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid
PubChem CID175504979
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid
SMILESCOC(OC)C1CCN(Cc2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C16H21F2NO4/c1-22-16(23-2)10-3-5-19(6-4-10)9-12-13(17)7-11(15(20)21)8-14(12)18/h7-8,10,16H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyJSWIKYKBASIGGF-UHFFFAOYSA-N
XLogP2.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethoxymethyl)piperidin-1-yl]acetic acid
CID 168896378
4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]aniline
CID 176705345
3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid
CID 170686635
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151809
3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid
CID 167819970
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
CID 103749428

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid (CID 175504979) is 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid is COC(OC)C1CCN(Cc2c(F)cc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid?
The InChIKey is JSWIKYKBASIGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-22-16(23-2)10-3-5-19(6-4-10)9-12-13(17)7-11(15(20)21)8-14(12)18/h7-8,10,16H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid?
4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid has a molecular weight of 329.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 175504979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).