benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C18H21N3O3 — CID 43810584

IUPACbenzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCNC(=O)c1ccc2n1CCN(C(=O)OCc1ccccc1)C2C
InChIInChI=1S/C18H21N3O3/c1-13-15-8-9-16(17(22)19-2)21(15)11-10-20(13)18(23)24-12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,19,22)
InChIKeyJPRKHWBUKSVFOO-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.56
Rot. Bonds3

About benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 43810584) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID43810584
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namebenzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCNC(=O)c1ccc2n1CCN(C(=O)OCc1ccccc1)C2C
InChIInChI=1S/C18H21N3O3/c1-13-15-8-9-16(17(22)19-2)21(15)11-10-20(13)18(23)24-12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,19,22)
InChIKeyJPRKHWBUKSVFOO-UHFFFAOYSA-N
XLogP2.56
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 43810584) is benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CNC(=O)c1ccc2n1CCN(C(=O)OCc1ccccc1)C2C.
What is the InChIKey of benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is JPRKHWBUKSVFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-15-8-9-16(17(22)19-2)21(15)11-10-20(13)18(23)24-12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,19,22).
What are the key properties of benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methyl-6-(methylcarbamoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 43810584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).