(3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H19N3O3S — CID 56882154

IUPAC(3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nc(C)sc1CN1C[C@@]2(C(=O)O)CNC[C@H]2C1=O
InChIInChI=1S/C14H19N3O3S/c1-3-10-11(21-8(2)16-10)5-17-7-14(13(19)20)6-15-4-9(14)12(17)18/h9,15H,3-7H2,1-2H3,(H,19,20)/t9-,14-/m0/s1
InChIKeyOXTLSRCIWJMPBZ-XPTSAGLGSA-N
MW309.39 g/mol
LogP0.65
Rot. Bonds4

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

(3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56882154) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56882154
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nc(C)sc1CN1C[C@@]2(C(=O)O)CNC[C@H]2C1=O
InChIInChI=1S/C14H19N3O3S/c1-3-10-11(21-8(2)16-10)5-17-7-14(13(19)20)6-15-4-9(14)12(17)18/h9,15H,3-7H2,1-2H3,(H,19,20)/t9-,14-/m0/s1
InChIKeyOXTLSRCIWJMPBZ-XPTSAGLGSA-N
XLogP0.65
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56882154) is (3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCc1nc(C)sc1CN1C[C@@]2(C(=O)O)CNC[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OXTLSRCIWJMPBZ-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-10-11(21-8(2)16-10)5-17-7-14(13(19)20)6-15-4-9(14)12(17)18/h9,15H,3-7H2,1-2H3,(H,19,20)/t9-,14-/m0/s1.
What are the key properties of (3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56882154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).