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

C13H13ClFNO4 — CID 117485840

IUPAC5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(F)c(Cl)cc3c2OCCO3)C1
InChIInChI=1S/C13H13ClFNO4/c14-7-4-9-12(20-2-1-19-9)10(11(7)15)8-3-6(5-16-8)13(17)18/h4,6,8,16H,1-3,5H2,(H,17,18)
InChIKeyMTKKEELSWWMBPX-UHFFFAOYSA-N
MW301.70 g/mol
LogP1.99
Rot. Bonds2

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

5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117485840) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is 5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117485840
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(F)c(Cl)cc3c2OCCO3)C1
InChIInChI=1S/C13H13ClFNO4/c14-7-4-9-12(20-2-1-19-9)10(11(7)15)8-3-6(5-16-8)13(17)18/h4,6,8,16H,1-3,5H2,(H,17,18)
InChIKeyMTKKEELSWWMBPX-UHFFFAOYSA-N
XLogP1.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117498894
5-(5-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117455175
5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117482600
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117471128
5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117412401
5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid
CID 117494343
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine-3-carboxylic acid
CID 117473254
5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid
CID 117492218
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(4-bromo-2-chloro-3,5,6-trifluorophenyl)pyrrolidine-3-carboxylic acid
CID 117117086
5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117425961

Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid (CID 117485840) is 5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2c(F)c(Cl)cc3c2OCCO3)C1.
What is the InChIKey of 5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is MTKKEELSWWMBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO4/c14-7-4-9-12(20-2-1-19-9)10(11(7)15)8-3-6(5-16-8)13(17)18/h4,6,8,16H,1-3,5H2,(H,17,18).
What are the key properties of 5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid?
5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117485840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).