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

C16H23N3O5S — CID 72902127

IUPAC(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3cc(C4CC4)on3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H23N3O5S/c1-2-25(22,23)19-7-12-6-18(9-16(12,10-19)15(20)21)8-13-5-14(24-17-13)11-3-4-11/h5,11-12H,2-4,6-10H2,1H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyPTIKCCXXMSYSKR-LRDDRELGSA-N
MW369.44 g/mol
LogP0.72
Rot. Bonds6

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

(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72902127) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is (3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72902127
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3cc(C4CC4)on3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H23N3O5S/c1-2-25(22,23)19-7-12-6-18(9-16(12,10-19)15(20)21)8-13-5-14(24-17-13)11-3-4-11/h5,11-12H,2-4,6-10H2,1H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyPTIKCCXXMSYSKR-LRDDRELGSA-N
XLogP0.72
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72902127) is (3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCS(=O)(=O)N1C[C@@H]2CN(Cc3cc(C4CC4)on3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PTIKCCXXMSYSKR-LRDDRELGSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-2-25(22,23)19-7-12-6-18(9-16(12,10-19)15(20)21)8-13-5-14(24-17-13)11-3-4-11/h5,11-12H,2-4,6-10H2,1H3,(H,20,21)/t12-,16-/m0/s1.
What are the key properties of (3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72902127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).