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

C14H18ClN3O3 — CID 22169714

IUPAC1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)CC(C(=O)O)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIInChI=1S/C14H18ClN3O3/c1-14(2)6-8(13(20)21)18-9(14)10(15)17-11(12(18)19)16-7-4-3-5-7/h7-8H,3-6H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyABNGRIUZFHAKPS-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.17
Rot. Bonds3

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

1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 22169714) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID22169714
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)CC(C(=O)O)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIInChI=1S/C14H18ClN3O3/c1-14(2)6-8(13(20)21)18-9(14)10(15)17-11(12(18)19)16-7-4-3-5-7/h7-8H,3-6H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyABNGRIUZFHAKPS-UHFFFAOYSA-N
XLogP2.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 22169714) is 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CC1(C)CC(C(=O)O)n2c1c(Cl)nc(NC1CCC1)c2=O.
What is the InChIKey of 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is ABNGRIUZFHAKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-14(2)6-8(13(20)21)18-9(14)10(15)17-11(12(18)19)16-7-4-3-5-7/h7-8H,3-6H2,1-2H3,(H,16,17)(H,20,21).
What are the key properties of 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 22169714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).