5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid

C13H14ClNO4 — CID 117455989

IUPAC5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(Cl)c3c2OCCO3)C1
InChIInChI=1S/C13H14ClNO4/c14-9-2-1-8(11-12(9)19-4-3-18-11)10-5-7(6-15-10)13(16)17/h1-2,7,10,15H,3-6H2,(H,16,17)
InChIKeyYKSKYNVYEDFLQO-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.85
Rot. Bonds2

About 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid

5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117455989) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
PubChem CID117455989
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(Cl)c3c2OCCO3)C1
InChIInChI=1S/C13H14ClNO4/c14-9-2-1-8(11-12(9)19-4-3-18-11)10-5-7(6-15-10)13(16)17/h1-2,7,10,15H,3-6H2,(H,16,17)
InChIKeyYKSKYNVYEDFLQO-UHFFFAOYSA-N
XLogP1.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid (CID 117455989) is 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc(Cl)c3c2OCCO3)C1.
What is the InChIKey of 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is YKSKYNVYEDFLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-9-2-1-8(11-12(9)19-4-3-18-11)10-5-7(6-15-10)13(16)17/h1-2,7,10,15H,3-6H2,(H,16,17).
What are the key properties of 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid?
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.71 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117455989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).