1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone

C13H13NO3 — CID 163971264

IUPAC1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone
SMILESC=C1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO3/c1-9-3-2-6-14(9)13(15)10-4-5-11-12(7-10)17-8-16-11/h4-5,7H,1-3,6,8H2
InChIKeySQELSEIEHBKZFE-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.16
Rot. Bonds1

About 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone

1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone (PubChem CID 163971264) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone
PubChem CID163971264
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone
SMILESC=C1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO3/c1-9-3-2-6-14(9)13(15)10-4-5-11-12(7-10)17-8-16-11/h4-5,7H,1-3,6,8H2
InChIKeySQELSEIEHBKZFE-UHFFFAOYSA-N
XLogP2.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)piperidine-2,6-dione
CID 154718540
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-benzodioxole-5-carboxamide
CID 27557623
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one
CID 167431770
1,3-benzodioxol-5-yl-[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4219251
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 19879432
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073560
N-[1-(furan-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]-1,3-benzodioxole-5-carboxamide
CID 7517340
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone (CID 163971264) is 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone is C=C1CCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone?
The InChIKey is SQELSEIEHBKZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-3-2-6-14(9)13(15)10-4-5-11-12(7-10)17-8-16-11/h4-5,7H,1-3,6,8H2.
What are the key properties of 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone?
1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone has a molecular weight of 231.25 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone is sourced from PubChem (CID 163971264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).