4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid

C20H19ClFNO4 — CID 170428125

IUPAC4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cccc3c2OC(c2ccc(Cl)cc2F)CO3)CC1
InChIInChI=1S/C20H19ClFNO4/c21-13-4-5-15(16(22)10-13)18-11-26-17-3-1-2-14(19(17)27-18)12-6-8-23(9-7-12)20(24)25/h1-5,10,12,18H,6-9,11H2,(H,24,25)
InChIKeySOFZPLWTNIGLIM-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.85
Rot. Bonds2

About 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid

4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid (PubChem CID 170428125) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid
PubChem CID170428125
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Name4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cccc3c2OC(c2ccc(Cl)cc2F)CO3)CC1
InChIInChI=1S/C20H19ClFNO4/c21-13-4-5-15(16(22)10-13)18-11-26-17-3-1-2-14(19(17)27-18)12-6-8-23(9-7-12)20(24)25/h1-5,10,12,18H,6-9,11H2,(H,24,25)
InChIKeySOFZPLWTNIGLIM-UHFFFAOYSA-N
XLogP4.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177373612
3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid
CID 175556932
4-[2-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine
CID 166020751
1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone
CID 170279522
1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
CID 170279514
methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 166935297
2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 166935274
4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175556912
methyl 2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 170003291
4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid
CID 167433935
4-(5-chloro-2-hydroxyphenyl)piperidine-1-carboxylic acid
CID 66905730
4-[(2R)-2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid
CID 174239287

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid (CID 170428125) is 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cccc3c2OC(c2ccc(Cl)cc2F)CO3)CC1.
What is the InChIKey of 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid?
The InChIKey is SOFZPLWTNIGLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c21-13-4-5-15(16(22)10-13)18-11-26-17-3-1-2-14(19(17)27-18)12-6-8-23(9-7-12)20(24)25/h1-5,10,12,18H,6-9,11H2,(H,24,25).
What are the key properties of 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid?
4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid has a molecular weight of 391.83 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170428125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).