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

C10H12ClN3O3 — CID 90710800

IUPAC(6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)n2c1c(Cl)nc(N)c2=O
InChIInChI=1S/C10H12ClN3O3/c1-10(2)3-4(9(16)17)14-5(10)6(11)13-7(12)8(14)15/h4H,3H2,1-2H3,(H2,12,13)(H,16,17)/t4-/m0/s1
InChIKeyVCGWYZGTIKUCFP-BYPYZUCNSA-N
MW257.68 g/mol
LogP0.79
Rot. Bonds1

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

(6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90710800) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is (6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID90710800
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name(6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)n2c1c(Cl)nc(N)c2=O
InChIInChI=1S/C10H12ClN3O3/c1-10(2)3-4(9(16)17)14-5(10)6(11)13-7(12)8(14)15/h4H,3H2,1-2H3,(H2,12,13)(H,16,17)/t4-/m0/s1
InChIKeyVCGWYZGTIKUCFP-BYPYZUCNSA-N
XLogP0.79
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90710800) is (6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for (6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CC1(C)C[C@@H](C(=O)O)n2c1c(Cl)nc(N)c2=O.
What is the InChIKey of (6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is VCGWYZGTIKUCFP-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-10(2)3-4(9(16)17)14-5(10)6(11)13-7(12)8(14)15/h4H,3H2,1-2H3,(H2,12,13)(H,16,17)/t4-/m0/s1.
What are the key properties of (6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 257.68 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-amino-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90710800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).