[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone

C18H21NO3 — CID 100719254

IUPAC[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CC[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21NO3/c20-18(13-4-2-1-3-5-13)19-9-8-15(11-19)14-6-7-16-17(10-14)22-12-21-16/h1-2,6-7,10,13,15H,3-5,8-9,11-12H2/t13-,15-/m1/s1
InChIKeyJHNSNRHLICDBPP-UKRRQHHQSA-N
MW299.37 g/mol
LogP3.09
Rot. Bonds2

About [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone

[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone (PubChem CID 100719254) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
PubChem CID100719254
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CC[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21NO3/c20-18(13-4-2-1-3-5-13)19-9-8-15(11-19)14-6-7-16-17(10-14)22-12-21-16/h1-2,6-7,10,13,15H,3-5,8-9,11-12H2/t13-,15-/m1/s1
InChIKeyJHNSNRHLICDBPP-UKRRQHHQSA-N
XLogP3.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843
1-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 94929566
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione
CID 100719629
[(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
3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 110423947
[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110618204
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110424663

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
The IUPAC name of [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone (CID 100719254) is [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
The canonical SMILES for [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone is O=C([C@@H]1CC=CCC1)N1CC[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
The InChIKey is JHNSNRHLICDBPP-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H21NO3/c20-18(13-4-2-1-3-5-13)19-9-8-15(11-19)14-6-7-16-17(10-14)22-12-21-16/h1-2,6-7,10,13,15H,3-5,8-9,11-12H2/t13-,15-/m1/s1.
What are the key properties of [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone has a molecular weight of 299.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 100719254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).