(3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H19N3O6S — CID 72915248

IUPAC(3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)N3C[C@@H]4CN(C)C[C@]4(C(=O)O)C3)o2)on1
InChIInChI=1S/C16H19N3O6S/c1-10-5-13(25-17-10)12-3-4-14(24-12)26(22,23)19-7-11-6-18(2)8-16(11,9-19)15(20)21/h3-5,11H,6-9H2,1-2H3,(H,20,21)/t11-,16-/m0/s1
InChIKeySHMGSXWKJCNVPX-ZBEGNZNMSA-N
MW381.41 g/mol
LogP0.88
Rot. Bonds4

About (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72915248) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72915248
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)N3C[C@@H]4CN(C)C[C@]4(C(=O)O)C3)o2)on1
InChIInChI=1S/C16H19N3O6S/c1-10-5-13(25-17-10)12-3-4-14(24-12)26(22,23)19-7-11-6-18(2)8-16(11,9-19)15(20)21/h3-5,11H,6-9H2,1-2H3,(H,20,21)/t11-,16-/m0/s1
InChIKeySHMGSXWKJCNVPX-ZBEGNZNMSA-N
XLogP0.88
TPSA117.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aS)-N-(cyclopropylmethyl)-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 170510083
3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylfuran-2-yl]-1,2-oxazole
CID 53085838
3-methyl-5-[5-[(2S)-2-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,2-oxazole
CID 95073599
(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72855668
7-chloro-4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 131915054
3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167942988
(3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50975419
(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887898
(3aR,6aR)-2-methyl-5-[(3-methylpyrazin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133127959
formic acid;N-(4-methoxycyclohexyl)-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
CID 171322623
(3aR,6aR)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133135249
(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 77082205

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72915248) is (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cc(-c2ccc(S(=O)(=O)N3C[C@@H]4CN(C)C[C@]4(C(=O)O)C3)o2)on1.
What is the InChIKey of (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is SHMGSXWKJCNVPX-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-10-5-13(25-17-10)12-3-4-14(24-12)26(22,23)19-7-11-6-18(2)8-16(11,9-19)15(20)21/h3-5,11H,6-9H2,1-2H3,(H,20,21)/t11-,16-/m0/s1.
What are the key properties of (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-methyl-5-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72915248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).