[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone

C18H24N2O3 — CID 120656262

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H24N2O3/c21-18(20-10-14-8-19-9-15(14)11-20)13-3-5-16(6-4-13)23-12-17-2-1-7-22-17/h3-6,14-15,17,19H,1-2,7-12H2/t14-,15+,17?
InChIKeyOSKJNMBESVFKOZ-FKEKPDDDSA-N
MW316.40 g/mol
LogP1.54
Rot. Bonds4

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone (PubChem CID 120656262) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
PubChem CID120656262
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H24N2O3/c21-18(20-10-14-8-19-9-15(14)11-20)13-3-5-16(6-4-13)23-12-17-2-1-7-22-17/h3-6,14-15,17,19H,1-2,7-12H2/t14-,15+,17?
InChIKeyOSKJNMBESVFKOZ-FKEKPDDDSA-N
XLogP1.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone with MolForge

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 78774258
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
[(3R)-3-aminopyrrolidin-1-yl]-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124699629
(3S)-1-[4-(oxolan-2-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113571
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
(2,2-dimethylmorpholin-4-yl)-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 97090718
4-[[(2R)-oxolan-2-yl]methoxy]-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 41412055
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120656604
(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682861
3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258668
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 120656242

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone (CID 120656262) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone is O=C(c1ccc(OCC2CCCO2)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
The InChIKey is OSKJNMBESVFKOZ-FKEKPDDDSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-18(20-10-14-8-19-9-15(14)11-20)13-3-5-16(6-4-13)23-12-17-2-1-7-22-17/h3-6,14-15,17,19H,1-2,7-12H2/t14-,15+,17?.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone has a molecular weight of 316.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 120656262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).