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

C14H21N3O5S — CID 72900992

IUPAC(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1noc(C)c1CN1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H21N3O5S/c1-9-12(10(2)22-15-9)6-16-4-11-5-17(23(3,20)21)8-14(11,7-16)13(18)19/h11H,4-8H2,1-3H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyQWFXQJHHDDDEHD-FZMZJTMJSA-N
MW343.41 g/mol
LogP0.07
Rot. Bonds4

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

(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72900992) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72900992
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1noc(C)c1CN1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H21N3O5S/c1-9-12(10(2)22-15-9)6-16-4-11-5-17(23(3,20)21)8-14(11,7-16)13(18)19/h11H,4-8H2,1-3H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyQWFXQJHHDDDEHD-FZMZJTMJSA-N
XLogP0.07
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-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

4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155824702
N-[[(3aS,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828511
N-[[(3aS,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155850217
N-[[(3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide
CID 125258251
N-[[(3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 125259638
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl-methylsulfamoyl]propanoic acid
CID 54947233
(3aS*,6aS*)-5-[(3,5-dimethylisoxazol-4-yl)acetyl]-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56906661
(3aS*,6aS*)-5-[(3,5-dimethylisoxazol-4-yl)acetyl]-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56908456
(3aR*,6aS*)-2-(cyclopropylmethyl)-5-[(3,5-dimethylisoxazol-4-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56911844
4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl-methylsulfamoyl]butanoic acid
CID 60951057
3-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl-methylsulfamoyl]propanoic acid
CID 60951208
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63031364

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72900992) is (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1noc(C)c1CN1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QWFXQJHHDDDEHD-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-9-12(10(2)22-15-9)6-16-4-11-5-17(23(3,20)21)8-14(11,7-16)13(18)19/h11H,4-8H2,1-3H3,(H,18,19)/t11-,14-/m0/s1.
What are the key properties of (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72900992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).