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

C14H20ClN3O3 — CID 90885353

IUPAC(6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC(C)(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C
InChIInChI=1S/C14H20ClN3O3/c1-13(2,3)17-10-11(19)18-7(12(20)21)6-14(4,5)8(18)9(15)16-10/h7H,6H2,1-5H3,(H,16,17)(H,20,21)/t7-/m0/s1
InChIKeyWWBBEXVVNSGAES-ZETCQYMHSA-N
MW313.79 g/mol
LogP2.41
Rot. Bonds2

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

(6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90885353) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID90885353
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name(6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC(C)(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C
InChIInChI=1S/C14H20ClN3O3/c1-13(2,3)17-10-11(19)18-7(12(20)21)6-14(4,5)8(18)9(15)16-10/h7H,6H2,1-5H3,(H,16,17)(H,20,21)/t7-/m0/s1
InChIKeyWWBBEXVVNSGAES-ZETCQYMHSA-N
XLogP2.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90885353) is (6S)-3-(tert-butylamino)-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-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CC(C)(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)O)CC2(C)C.
What is the InChIKey of (6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is WWBBEXVVNSGAES-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-13(2,3)17-10-11(19)18-7(12(20)21)6-14(4,5)8(18)9(15)16-10/h7H,6H2,1-5H3,(H,16,17)(H,20,21)/t7-/m0/s1.
What are the key properties of (6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 313.79 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(tert-butylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90885353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).