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

C20H26N2O4 — CID 146119822

IUPAC(3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(C(=O)C3CCOCC3)C[C@H]12
InChIInChI=1S/C20H26N2O4/c1-25-18-16-12-21(19(23)15-7-9-26-10-8-15)13-17(16)22(20(18)24)11-14-5-3-2-4-6-14/h2-6,15-18H,7-13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyAQCVOZKGVOEOMT-KSZLIROESA-N
MW358.44 g/mol
LogP1.30
Rot. Bonds4

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

(3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119822) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119822
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(C(=O)C3CCOCC3)C[C@H]12
InChIInChI=1S/C20H26N2O4/c1-25-18-16-12-21(19(23)15-7-9-26-10-8-15)13-17(16)22(20(18)24)11-14-5-3-2-4-6-14/h2-6,15-18H,7-13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyAQCVOZKGVOEOMT-KSZLIROESA-N
XLogP1.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Related Compounds

(3S,3aS,6aS)-1-benzyl-3-methoxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119803
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119771
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
(3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146120011
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119834
[(3aR,6aS)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 110126494
(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119732
(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
(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021437
[(3S,3aS,6aS)-1-benzyl-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-3-yl] N-(4-methoxyphenyl)carbamate
CID 146120008
(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119745
oxan-4-yl-[(2R)-2-(2-phenylethyl)morpholin-4-yl]methanone
CID 25457524

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (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) is (3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(C(=O)C3CCOCC3)C[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is AQCVOZKGVOEOMT-KSZLIROESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-18-16-12-21(19(23)15-7-9-26-10-8-15)13-17(16)22(20(18)24)11-14-5-3-2-4-6-14/h2-6,15-18H,7-13H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 358.44 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).