2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid

C15H19NO4 — CID 65067867

IUPAC2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC1CC(=O)O
InChIInChI=1S/C15H19NO4/c1-10(16-6-2-3-12(16)8-15(17)18)11-4-5-13-14(7-11)20-9-19-13/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyKSJBBGWVBMRUPQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.42
Rot. Bonds4

About 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid

2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid (PubChem CID 65067867) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid
PubChem CID65067867
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC1CC(=O)O
InChIInChI=1S/C15H19NO4/c1-10(16-6-2-3-12(16)8-15(17)18)11-4-5-13-14(7-11)20-9-19-13/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyKSJBBGWVBMRUPQ-UHFFFAOYSA-N
XLogP2.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067851
2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
CID 82383161
2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid
CID 84749040
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067951
2-[1-[1-(4-propylphenyl)ethyl]piperidin-2-yl]acetic acid
CID 65063084
2-[1-[1-(4-ethoxyphenyl)ethyl]piperidin-2-yl]acetic acid
CID 65062930
1-[1-(1-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546242
1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol
CID 91032876
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4303213
2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
CID 65062499

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid (CID 65067867) is 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid is CC(c1ccc2c(c1)OCO2)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is KSJBBGWVBMRUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(16-6-2-3-12(16)8-15(17)18)11-4-5-13-14(7-11)20-9-19-13/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid?
2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 65067867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).