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

C15H22ClN3O3 — CID 91016340

IUPAC(6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCCC1(CC)C[C@@H](C(=O)O)n2c1c(Cl)nc(NC(C)C)c2=O
InChIInChI=1S/C15H22ClN3O3/c1-5-15(6-2)7-9(14(21)22)19-10(15)11(16)18-12(13(19)20)17-8(3)4/h8-9H,5-7H2,1-4H3,(H,17,18)(H,21,22)/t9-/m0/s1
InChIKeyRLZPMQHFQZQLDT-VIFPVBQESA-N
MW327.81 g/mol
LogP2.80
Rot. Bonds5

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

(6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 91016340) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is (6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID91016340
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name(6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCCC1(CC)C[C@@H](C(=O)O)n2c1c(Cl)nc(NC(C)C)c2=O
InChIInChI=1S/C15H22ClN3O3/c1-5-15(6-2)7-9(14(21)22)19-10(15)11(16)18-12(13(19)20)17-8(3)4/h8-9H,5-7H2,1-4H3,(H,17,18)(H,21,22)/t9-/m0/s1
InChIKeyRLZPMQHFQZQLDT-VIFPVBQESA-N
XLogP2.80
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8,8-Diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979610
1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 22169706
1-Chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 22169714
1-Chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 22169730
1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 22169734
(6S)-1-chloro-8,8-dimethyl-3-(2-methylpropylamino)-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 23568469
(6S)-1-chloro-3-(2,2-dimethylhydrazinyl)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 23568470
(6R)-3-(butan-2-ylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 23568472
(6S)-1-chloro-3-(cyclopentylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 69546123
Ethyl 1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate
CID 69548282
(6S)-1-chloro-3-(cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 69548805
3-(Cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 69549069

Frequently Asked Questions

What is the IUPAC name of (6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 91016340) is (6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CCC1(CC)C[C@@H](C(=O)O)n2c1c(Cl)nc(NC(C)C)c2=O.
What is the InChIKey of (6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is RLZPMQHFQZQLDT-VIFPVBQESA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-5-15(6-2)7-9(14(21)22)19-10(15)11(16)18-12(13(19)20)17-8(3)4/h8-9H,5-7H2,1-4H3,(H,17,18)(H,21,22)/t9-/m0/s1.
What are the key properties of (6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 327.81 g/mol, XLogP of 2.80, 5 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-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 91016340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).