(3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C13H20N2O3 — CID 146120011

IUPAC(3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(C)[C@@H]2CN(C(=O)C3CCC3)C[C@H]12
InChIInChI=1S/C13H20N2O3/c1-14-10-7-15(12(16)8-4-3-5-8)6-9(10)11(18-2)13(14)17/h8-11H,3-7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyTZBWPUQGSHJVGR-AXFHLTTASA-N
MW252.31 g/mol
LogP0.10
Rot. Bonds2

About (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146120011) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146120011
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(C)[C@@H]2CN(C(=O)C3CCC3)C[C@H]12
InChIInChI=1S/C13H20N2O3/c1-14-10-7-15(12(16)8-4-3-5-8)6-9(10)11(18-2)13(14)17/h8-11H,3-7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyTZBWPUQGSHJVGR-AXFHLTTASA-N
XLogP0.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146120027
(3S,3aS,6aS)-3-methoxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146120003
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119822
(3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119886
(3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119878
(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-cyclohexylmethanone
CID 69121814
(3aS,6aR)-5-(cyclobutanecarbonyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56754151
cyclohexyl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185224
methyl 4-(cyclobutanecarbonyl)piperazine-1-carboxylate
CID 110818476
cycloheptyl-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 135106446
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
(3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119688

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146120011) is (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CO[C@@H]1C(=O)N(C)[C@@H]2CN(C(=O)C3CCC3)C[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is TZBWPUQGSHJVGR-AXFHLTTASA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14-10-7-15(12(16)8-4-3-5-8)6-9(10)11(18-2)13(14)17/h8-11H,3-7H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 252.31 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146120011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).