[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride

C17H20ClN3O2 — CID 171706818

IUPAC[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@H]2CNC[C@H]2CN1C(=O)c1ccno1.Cl
InChIInChI=1S/C17H19N3O2.ClH/c1-11-4-2-3-5-13(11)16-14-9-18-8-12(14)10-20(16)17(21)15-6-7-19-22-15;/h2-7,12,14,16,18H,8-10H2,1H3;1H/t12-,14-,16+;/m0./s1
InChIKeyCDYVAHIYFGWLEG-KRTONYTCSA-N
MW333.82 g/mol
LogP2.44
Rot. Bonds2

About [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride

[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride (PubChem CID 171706818) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
PubChem CID171706818
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@H]2CNC[C@H]2CN1C(=O)c1ccno1.Cl
InChIInChI=1S/C17H19N3O2.ClH/c1-11-4-2-3-5-13(11)16-14-9-18-8-12(14)10-20(16)17(21)15-6-7-19-22-15;/h2-7,12,14,16,18H,8-10H2,1H3;1H/t12-,14-,16+;/m0./s1
InChIKeyCDYVAHIYFGWLEG-KRTONYTCSA-N
XLogP2.44
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 171324926
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride
CID 171707757
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 171707006
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride
CID 171711970
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 166619804
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride
CID 171706886
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride
CID 171708499
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;hydrochloride
CID 171709560
1-[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hept-5-en-1-one
CID 171325379
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-[(2-fluorophenyl)methyl]azetidin-3-yl]methanone;dihydrochloride
CID 171325784
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone;dihydrochloride
CID 171325388
(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 171709505

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride (CID 171706818) is [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride is Cc1ccccc1[C@@H]1[C@H]2CNC[C@H]2CN1C(=O)c1ccno1.Cl.
What is the InChIKey of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride?
The InChIKey is CDYVAHIYFGWLEG-KRTONYTCSA-N. The full InChI is InChI=1S/C17H19N3O2.ClH/c1-11-4-2-3-5-13(11)16-14-9-18-8-12(14)10-20(16)17(21)15-6-7-19-22-15;/h2-7,12,14,16,18H,8-10H2,1H3;1H/t12-,14-,16+;/m0./s1.
What are the key properties of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride?
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 171706818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).