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

C12H16ClN3O3 — CID 90748344

IUPAC(6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C
InChIInChI=1S/C12H16ClN3O3/c1-4-14-9-10(17)16-6(11(18)19)5-12(2,3)7(16)8(13)15-9/h6H,4-5H2,1-3H3,(H,14,15)(H,18,19)/t6-/m0/s1
InChIKeyCBHSCNALJARIGU-LURJTMIESA-N
MW285.73 g/mol
LogP1.64
Rot. Bonds3

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

(6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90748344) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is (6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID90748344
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name(6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C
InChIInChI=1S/C12H16ClN3O3/c1-4-14-9-10(17)16-6(11(18)19)5-12(2,3)7(16)8(13)15-9/h6H,4-5H2,1-3H3,(H,14,15)(H,18,19)/t6-/m0/s1
InChIKeyCBHSCNALJARIGU-LURJTMIESA-N
XLogP1.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90748344) is (6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C.
What is the InChIKey of (6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is CBHSCNALJARIGU-LURJTMIESA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-4-14-9-10(17)16-6(11(18)19)5-12(2,3)7(16)8(13)15-9/h6H,4-5H2,1-3H3,(H,14,15)(H,18,19)/t6-/m0/s1.
What are the key properties of (6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-chloro-3-(ethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90748344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).