5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid

C13H14ClNO5 — CID 117482600

IUPAC5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc3c(c(Cl)c2O)OCCO3)C1
InChIInChI=1S/C13H14ClNO5/c14-10-11(16)7(4-9-12(10)20-2-1-19-9)8-3-6(5-15-8)13(17)18/h4,6,8,15-16H,1-3,5H2,(H,17,18)
InChIKeyHTSIMUAOKPXELE-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.55
Rot. Bonds2

About 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid

5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117482600) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID117482600
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc3c(c(Cl)c2O)OCCO3)C1
InChIInChI=1S/C13H14ClNO5/c14-10-11(16)7(4-9-12(10)20-2-1-19-9)8-3-6(5-15-8)13(17)18/h4,6,8,15-16H,1-3,5H2,(H,17,18)
InChIKeyHTSIMUAOKPXELE-UHFFFAOYSA-N
XLogP1.55
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-(5-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117455175
5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117425961
5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117485840
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117412401
5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117498894
5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid
CID 117470586
5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid
CID 117494343
5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117380536
5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117445079
5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117499268

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid (CID 117482600) is 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cc3c(c(Cl)c2O)OCCO3)C1.
What is the InChIKey of 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is HTSIMUAOKPXELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c14-10-11(16)7(4-9-12(10)20-2-1-19-9)8-3-6(5-15-8)13(17)18/h4,6,8,15-16H,1-3,5H2,(H,17,18).
What are the key properties of 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid?
5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.71 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117482600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).