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

C18H19NO4S — CID 4527685

IUPAC1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4S/c20-18(21)14-3-1-2-7-19(14)17(13-6-8-24-10-13)12-4-5-15-16(9-12)23-11-22-15/h4-6,8-10,14,17H,1-3,7,11H2,(H,20,21)
InChIKeyGLGKNBQDAQXIRG-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.51
Rot. Bonds4

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

1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 4527685) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
PubChem CID4527685
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4S/c20-18(21)14-3-1-2-7-19(14)17(13-6-8-24-10-13)12-4-5-15-16(9-12)23-11-22-15/h4-6,8-10,14,17H,1-3,7,11H2,(H,20,21)
InChIKeyGLGKNBQDAQXIRG-UHFFFAOYSA-N
XLogP3.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4303213
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3996456
1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4033647
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3986635
1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5144990
1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3995939
1-[(5-chlorothiophen-2-yl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 5179677
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4015272
1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5115261

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid (CID 4527685) is 1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccsc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is GLGKNBQDAQXIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-18(21)14-3-1-2-7-19(14)17(13-6-8-24-10-13)12-4-5-15-16(9-12)23-11-22-15/h4-6,8-10,14,17H,1-3,7,11H2,(H,20,21).
What are the key properties of 1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid?
1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4527685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).