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

C20H20ClNO4 — CID 4303213

IUPAC1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20ClNO4/c21-15-7-4-13(5-8-15)19(22-10-2-1-3-16(22)20(23)24)14-6-9-17-18(11-14)26-12-25-17/h4-9,11,16,19H,1-3,10,12H2,(H,23,24)
InChIKeyWIGWZIFORXSLMU-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.10
Rot. Bonds4

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

1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4303213) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4303213
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20ClNO4/c21-15-7-4-13(5-8-15)19(22-10-2-1-3-16(22)20(23)24)14-6-9-17-18(11-14)26-12-25-17/h4-9,11,16,19H,1-3,10,12H2,(H,23,24)
InChIKeyWIGWZIFORXSLMU-UHFFFAOYSA-N
XLogP4.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
CID 4527685
1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3996456
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5144990
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid (CID 4303213) is 1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is WIGWZIFORXSLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c21-15-7-4-13(5-8-15)19(22-10-2-1-3-16(22)20(23)24)14-6-9-17-18(11-14)26-12-25-17/h4-9,11,16,19H,1-3,10,12H2,(H,23,24).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 373.84 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4303213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).