(6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C16H22ClN3O3 — CID 90713087

About (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

(6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90713087) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
• PubChem CID: 90713087
• Molecular Formula: C16H22ClN3O3
• Molecular Weight: 339.82 g/mol
• Exact Mass: 339.13
• IUPAC Name: (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
• SMILES: CCC1(CC)C[C@@H](C(=O)O)n2c1c(Cl)nc(NC1CCC1)c2=O
• InChI: InChI=1S/C16H22ClN3O3/c1-3-16(4-2)8-10(15(22)23)20-11(16)12(17)19-13(14(20)21)18-9-6-5-7-9/h9-10H,3-8H2,1-2H3,(H,18,19)(H,22,23)/t10-/m0/s1
• InChIKey: YMXSMULAXMULDZ-JTQLQIEISA-N
• XLogP: 2.95
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.82
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?

The IUPAC name of (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90713087) is (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

What is the SMILES notation for (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?

The canonical SMILES for (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CCC1(CC)C[C@@H](C(=O)O)n2c1c(Cl)nc(NC1CCC1)c2=O.

What is the InChIKey of (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?

The InChIKey is YMXSMULAXMULDZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-3-16(4-2)8-10(15(22)23)20-11(16)12(17)19-13(14(20)21)18-9-6-5-7-9/h9-10H,3-8H2,1-2H3,(H,18,19)(H,22,23)/t10-/m0/s1.

What are the key properties of (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?

(6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90713087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).