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4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid

C20H19ClFNO4 — CID 155319326

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid
SMILESC[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(C(=O)O)CC3)c2O1
InChIInChI=1S/C20H19ClFNO4/c1-20(15-6-5-13(21)11-16(15)22)26-17-4-2-3-14(18(17)27-20)12-7-9-23(10-8-12)19(24)25/h2-6,11-12H,7-10H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyPMHQOLBPDZKHEZ-FQEVSTJZSA-N
MW391.83 g/mol
LogP4.98
Rot. Bonds2

About 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid

4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid (PubChem CID 155319326) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid
PubChem CID155319326
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Name4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid
SMILESC[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(C(=O)O)CC3)c2O1
InChIInChI=1S/C20H19ClFNO4/c1-20(15-6-5-13(21)11-16(15)22)26-17-4-2-3-14(18(17)27-20)12-7-9-23(10-8-12)19(24)25/h2-6,11-12H,7-10H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyPMHQOLBPDZKHEZ-FQEVSTJZSA-N
XLogP4.98
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 ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid (CID 155319326) is 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid is C[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(C(=O)O)CC3)c2O1.
What is the InChIKey of 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid?
The InChIKey is PMHQOLBPDZKHEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c1-20(15-6-5-13(21)11-16(15)22)26-17-4-2-3-14(18(17)27-20)12-7-9-23(10-8-12)19(24)25/h2-6,11-12H,7-10H2,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid?
4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid has a molecular weight of 391.83 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155319326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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