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

C11H14ClN3O3 — CID 90752071

IUPAC(6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C
InChIInChI=1S/C11H14ClN3O3/c1-11(2)4-5(10(17)18)15-6(11)7(12)14-8(13-3)9(15)16/h5H,4H2,1-3H3,(H,13,14)(H,17,18)/t5-/m0/s1
InChIKeyVWFLNWQRUMHOKY-YFKPBYRVSA-N
MW271.70 g/mol
LogP1.25
Rot. Bonds2

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

(6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90752071) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is (6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID90752071
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name(6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C
InChIInChI=1S/C11H14ClN3O3/c1-11(2)4-5(10(17)18)15-6(11)7(12)14-8(13-3)9(15)16/h5H,4H2,1-3H3,(H,13,14)(H,17,18)/t5-/m0/s1
InChIKeyVWFLNWQRUMHOKY-YFKPBYRVSA-N
XLogP1.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90752071) is (6S)-1-chloro-8,8-dimethyl-3-(methylamino)-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-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is 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-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is VWFLNWQRUMHOKY-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-11(2)4-5(10(17)18)15-6(11)7(12)14-8(13-3)9(15)16/h5H,4H2,1-3H3,(H,13,14)(H,17,18)/t5-/m0/s1.
What are the key properties of (6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S)-1-chloro-8,8-dimethyl-3-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 271.70 g/mol, XLogP of 1.25, 2 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-(methylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90752071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).