5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C14H17NO4 — CID 117412403

IUPAC5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc2c(cc1C1CC(C(=O)O)CN1)OCO2
InChIInChI=1S/C14H17NO4/c1-2-8-4-12-13(19-7-18-12)5-10(8)11-3-9(6-15-11)14(16)17/h4-5,9,11,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyZFVWVRHQMVOXGE-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.71
Rot. Bonds3

About 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117412403) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117412403
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc2c(cc1C1CC(C(=O)O)CN1)OCO2
InChIInChI=1S/C14H17NO4/c1-2-8-4-12-13(19-7-18-12)5-10(8)11-3-9(6-15-11)14(16)17/h4-5,9,11,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyZFVWVRHQMVOXGE-UHFFFAOYSA-N
XLogP1.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid
CID 117470586
5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117421207
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117425961
5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117455174
5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117380536
5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid
CID 117488415
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117451423
5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117447837
5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117482600

Frequently Asked Questions

What is the IUPAC name of 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 117412403) is 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCc1cc2c(cc1C1CC(C(=O)O)CN1)OCO2.
What is the InChIKey of 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZFVWVRHQMVOXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-8-4-12-13(19-7-18-12)5-10(8)11-3-9(6-15-11)14(16)17/h4-5,9,11,15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117412403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).