5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid

C14H17NO4 — CID 117412401

IUPAC5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C2CC(C(=O)O)CN2)cc2c1OCCO2
InChIInChI=1S/C14H17NO4/c1-8-4-9(6-12-13(8)19-3-2-18-12)11-5-10(7-15-11)14(16)17/h4,6,10-11,15H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyWXFXSYNLXXRHLV-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.50
Rot. Bonds2

About 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid

5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117412401) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID117412401
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C2CC(C(=O)O)CN2)cc2c1OCCO2
InChIInChI=1S/C14H17NO4/c1-8-4-9(6-12-13(8)19-3-2-18-12)11-5-10(7-15-11)14(16)17/h4,6,10-11,15H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyWXFXSYNLXXRHLV-UHFFFAOYSA-N
XLogP1.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117482600
5-(5-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117455175
5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117485840
5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117498894
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine-3-carboxylic acid
CID 117473254
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid
CID 117381126
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid
CID 117470586
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid (CID 117412401) is 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid is Cc1cc(C2CC(C(=O)O)CN2)cc2c1OCCO2.
What is the InChIKey of 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is WXFXSYNLXXRHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-4-9(6-12-13(8)19-3-2-18-12)11-5-10(7-15-11)14(16)17/h4,6,10-11,15H,2-3,5,7H2,1H3,(H,16,17).
What are the key properties of 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid?
5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117412401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).