[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone

C18H16ClNO3 — CID 94919298

IUPAC[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CC[C@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H16ClNO3/c19-15-4-2-1-3-14(15)18(21)20-8-7-13(10-20)12-5-6-16-17(9-12)23-11-22-16/h1-6,9,13H,7-8,10-11H2/t13-/m0/s1
InChIKeyBXPPXAOLRRRBMR-ZDUSSCGKSA-N
MW329.78 g/mol
LogP3.70
Rot. Bonds2

About [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone

[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 94919298) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
PubChem CID94919298
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CC[C@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H16ClNO3/c19-15-4-2-1-3-14(15)18(21)20-8-7-13(10-20)12-5-6-16-17(9-12)23-11-22-16/h1-6,9,13H,7-8,10-11H2/t13-/m0/s1
InChIKeyBXPPXAOLRRRBMR-ZDUSSCGKSA-N
XLogP3.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 100719254
1-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 94929566
[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110618204
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1-thiophen-2-ylcyclopentyl)methanone
CID 100719123
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
(2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 110472965
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 110612243
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 110618207

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone (CID 94919298) is [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)N1CC[C@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is BXPPXAOLRRRBMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-15-4-2-1-3-14(15)18(21)20-8-7-13(10-20)12-5-6-16-17(9-12)23-11-22-16/h1-6,9,13H,7-8,10-11H2/t13-/m0/s1.
What are the key properties of [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone?
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 329.78 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 94919298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).