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

C16H26N2O5S — CID 146119907

IUPAC(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(S(=O)(=O)C3CCOCC3)C[C@H]21
InChIInChI=1S/C16H26N2O5S/c1-17-14-9-18(24(20,21)12-4-6-22-7-5-12)8-13(14)15(16(17)19)23-10-11-2-3-11/h11-15H,2-10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyCMYLTHVPBZDXLY-ZNMIVQPWSA-N
MW358.46 g/mol
LogP0.06
Rot. Bonds5

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

(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119907) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-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-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119907
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(S(=O)(=O)C3CCOCC3)C[C@H]21
InChIInChI=1S/C16H26N2O5S/c1-17-14-9-18(24(20,21)12-4-6-22-7-5-12)8-13(14)15(16(17)19)23-10-11-2-3-11/h11-15H,2-10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyCMYLTHVPBZDXLY-ZNMIVQPWSA-N
XLogP0.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-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-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119907) is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-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-(oxan-4-ylsulfonyl)-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-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(S(=O)(=O)C3CCOCC3)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is CMYLTHVPBZDXLY-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-17-14-9-18(24(20,21)12-4-6-22-7-5-12)8-13(14)15(16(17)19)23-10-11-2-3-11/h11-15H,2-10H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 358.46 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylsulfonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).