(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid

C12H14ClN3O3 — CID 90905090

IUPAC(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2c(Cl)nc(NC3CCC3)c(=O)n21
InChIInChI=1S/C12H14ClN3O3/c13-9-7-4-5-8(12(18)19)16(7)11(17)10(15-9)14-6-2-1-3-6/h6,8H,1-5H2,(H,14,15)(H,18,19)/t8-/m0/s1
InChIKeyCIMPSHATPHJTQP-QMMMGPOBSA-N
MW283.72 g/mol
LogP1.43
Rot. Bonds3

About (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid

(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90905090) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID90905090
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2c(Cl)nc(NC3CCC3)c(=O)n21
InChIInChI=1S/C12H14ClN3O3/c13-9-7-4-5-8(12(18)19)16(7)11(17)10(15-9)14-6-2-1-3-6/h6,8H,1-5H2,(H,14,15)(H,18,19)/t8-/m0/s1
InChIKeyCIMPSHATPHJTQP-QMMMGPOBSA-N
XLogP1.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.43
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-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90905090) is (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is O=C(O)[C@@H]1CCc2c(Cl)nc(NC3CCC3)c(=O)n21.
What is the InChIKey of (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is CIMPSHATPHJTQP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-9-7-4-5-8(12(18)19)16(7)11(17)10(15-9)14-6-2-1-3-6/h6,8H,1-5H2,(H,14,15)(H,18,19)/t8-/m0/s1.
What are the key properties of (6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 283.72 g/mol, XLogP of 1.43, 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-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90905090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).