5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid

C15H16ClNO4 — CID 117494343

IUPAC5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c3c(c(Cl)c4c2OCC4)OCC3)C1
InChIInChI=1S/C15H16ClNO4/c16-12-9-2-4-20-13(9)11(8-1-3-21-14(8)12)10-5-7(6-17-10)15(18)19/h7,10,17H,1-6H2,(H,18,19)
InChIKeyBVKADCREUCDOCJ-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.95
Rot. Bonds2

About 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid

5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117494343) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid
PubChem CID117494343
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c3c(c(Cl)c4c2OCC4)OCC3)C1
InChIInChI=1S/C15H16ClNO4/c16-12-9-2-4-20-13(9)11(8-1-3-21-14(8)12)10-5-7(6-17-10)15(18)19/h7,10,17H,1-6H2,(H,18,19)
InChIKeyBVKADCREUCDOCJ-UHFFFAOYSA-N
XLogP1.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

5-(4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid
CID 117490608
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117485840
5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117482600
5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117408913
5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117498894
5-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)pyrrolidine-3-carboxylic acid
CID 117416809
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
CID 117496723
5-(4-bromo-2-chloro-3,5,6-trifluorophenyl)pyrrolidine-3-carboxylic acid
CID 117117086
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117034
5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid
CID 117492218

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid (CID 117494343) is 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2c3c(c(Cl)c4c2OCC4)OCC3)C1.
What is the InChIKey of 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is BVKADCREUCDOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c16-12-9-2-4-20-13(9)11(8-1-3-21-14(8)12)10-5-7(6-17-10)15(18)19/h7,10,17H,1-6H2,(H,18,19).
What are the key properties of 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid?
5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117494343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).