5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C17H19ClN2O6S — CID 3348458

IUPAC5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(Cl)s3)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C17H19ClN2O6S/c1-16(2,3)20-13(23)10-11(14(20)24)17(15(25)26,6-9(21)22)19-12(10)7-4-5-8(18)27-7/h4-5,10-12,19H,6H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyPXPDERXGJMMCAG-UHFFFAOYSA-N
MW414.87 g/mol
LogP1.74
Rot. Bonds4

About 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3348458) has the molecular formula C17H19ClN2O6S and a molecular weight of 414.87 g/mol. Its IUPAC name is 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3348458
Molecular FormulaC17H19ClN2O6S
Molecular Weight414.87 g/mol
Exact Mass414.07
IUPAC Name5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(Cl)s3)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C17H19ClN2O6S/c1-16(2,3)20-13(23)10-11(14(20)24)17(15(25)26,6-9(21)22)19-12(10)7-4-5-8(18)27-7/h4-5,10-12,19H,6H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyPXPDERXGJMMCAG-UHFFFAOYSA-N
XLogP1.74
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3348458) is 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)N1C(=O)C2C(c3ccc(Cl)s3)NC(CC(=O)O)(C(=O)O)C2C1=O.
What is the InChIKey of 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is PXPDERXGJMMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O6S/c1-16(2,3)20-13(23)10-11(14(20)24)17(15(25)26,6-9(21)22)19-12(10)7-4-5-8(18)27-7/h4-5,10-12,19H,6H2,1-3H3,(H,21,22)(H,25,26).
What are the key properties of 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 414.87 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3348458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).