3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid

C14H16ClNO4 — CID 64528915

IUPAC3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1cc(Cl)c2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H16ClNO4/c15-10-5-9(6-12-14(10)20-8-19-12)11(7-13(17)18)16-3-1-2-4-16/h5-6,11H,1-4,7-8H2,(H,17,18)
InChIKeyXYGVHYHIKZJEFN-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.68
Rot. Bonds4

About 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid

3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 64528915) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
PubChem CID64528915
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1cc(Cl)c2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H16ClNO4/c15-10-5-9(6-12-14(10)20-8-19-12)11(7-13(17)18)16-3-1-2-4-16/h5-6,11H,1-4,7-8H2,(H,17,18)
InChIKeyXYGVHYHIKZJEFN-UHFFFAOYSA-N
XLogP2.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid
CID 64527595
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine
CID 63622574
2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid
CID 43803331
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 81160650
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 106534415
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid
CID 63688696
3-(3,5-dichlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526353
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid (CID 64528915) is 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid is O=C(O)CC(c1cc(Cl)c2c(c1)OCO2)N1CCCC1.
What is the InChIKey of 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is XYGVHYHIKZJEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-10-5-9(6-12-14(10)20-8-19-12)11(7-13(17)18)16-3-1-2-4-16/h5-6,11H,1-4,7-8H2,(H,17,18).
What are the key properties of 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid?
3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 64528915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).