1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone

C13H16N2O3 — CID 81465868

IUPAC1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O3/c1-14-10-4-5-15(7-10)13(16)9-2-3-11-12(6-9)18-8-17-11/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyBDJZFMULBYLMBD-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.85
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 81465868) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID81465868
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O3/c1-14-10-4-5-15(7-10)13(16)9-2-3-11-12(6-9)18-8-17-11/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyBDJZFMULBYLMBD-UHFFFAOYSA-N
XLogP0.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
1,3-benzodioxol-5-yl-[3-ethyl-4-(methylamino)piperidin-1-yl]methanone
CID 114506350
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2,2-dimethylpropanamide
CID 110821561
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2,2-dichloroacetamide
CID 108566835
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-ethylbutanamide
CID 110821563
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921413
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 81465868) is 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is BDJZFMULBYLMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14-10-4-5-15(7-10)13(16)9-2-3-11-12(6-9)18-8-17-11/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 248.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81465868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).