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

C16H25N3O4 — CID 146120000

IUPAC(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)N3CCOCC3)C[C@H]21
InChIInChI=1S/C16H25N3O4/c1-17-13-9-19(16(21)18-4-6-22-7-5-18)8-12(13)14(15(17)20)23-10-11-2-3-11/h11-14H,2-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyCLGVKVNZUMLVND-MJBXVCDLSA-N
MW323.39 g/mol
LogP0.01
Rot. Bonds3

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

(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146120000) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146120000
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)N3CCOCC3)C[C@H]21
InChIInChI=1S/C16H25N3O4/c1-17-13-9-19(16(21)18-4-6-22-7-5-18)8-12(13)14(15(17)20)23-10-11-2-3-11/h11-14H,2-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyCLGVKVNZUMLVND-MJBXVCDLSA-N
XLogP0.01
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-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)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119841
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(cyclopropylmethyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119842
(3S,3aS,6aS)-3-methoxy-1-methyl-2-oxo-N-propan-2-yl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119857
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-N-propan-2-yl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119866
(3S,3aS,6aS)-N-cyclopentyl-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119870
(3S,3aS,6aS)-N-cyclopropyl-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119882
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119883
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119885
(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)-5-(cyclobutanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119887
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119900
(3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119904

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146120000) is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)N3CCOCC3)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is CLGVKVNZUMLVND-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-17-13-9-19(16(21)18-4-6-22-7-5-18)8-12(13)14(15(17)20)23-10-11-2-3-11/h11-14H,2-10H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 323.39 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146120000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).