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

C14H20ClN3O3 — CID 23568469

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

(6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 23568469) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
• PubChem CID: 23568469
• Molecular Formula: C14H20ClN3O3
• Molecular Weight: 313.79 g/mol
• Exact Mass: 313.12
• IUPAC Name: (6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
• SMILES: CC(C)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C
• InChI: InChI=1S/C14H20ClN3O3/c1-7(2)6-16-11-12(19)18-8(13(20)21)5-14(3,4)9(18)10(15)17-11/h7-8H,5-6H2,1-4H3,(H,16,17)(H,20,21)/t8-/m0/s1
• InChIKey: ZXBLRVDQMFTHLF-QMMMGPOBSA-N
• XLogP: 2.27
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.79
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 23568469) is (6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

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

The canonical SMILES for (6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CC(C)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C.

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

The InChIKey is ZXBLRVDQMFTHLF-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-7(2)6-16-11-12(19)18-8(13(20)21)5-14(3,4)9(18)10(15)17-11/h7-8H,5-6H2,1-4H3,(H,16,17)(H,20,21)/t8-/m0/s1.

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

(6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 313.79 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 23568469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).