6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid

C17H18N2O4 — CID 167722559

IUPAC6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2n1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H18N2O4/c1-12-15(16(20)21)9-14-10-18(7-8-19(12)14)17(22)23-11-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,20,21)
InChIKeyCLJZQJRWLVUZKS-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.65
Rot. Bonds3

About 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid

6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 167722559) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid
PubChem CID167722559
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2n1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H18N2O4/c1-12-15(16(20)21)9-14-10-18(7-8-19(12)14)17(22)23-11-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,20,21)
InChIKeyCLJZQJRWLVUZKS-UHFFFAOYSA-N
XLogP2.65
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
benzyl 1-methyl-3-oxo-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 112547120
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
benzyl 2-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 75365747
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 157239694
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl piperidine-1-carboxylate
CID 158057698
7-phenylmethoxycarbonyl-2-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125455073
7-phenylmethoxycarbonyl-2-propyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125451270

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid (CID 167722559) is 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid is Cc1c(C(=O)O)cc2n1CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is CLJZQJRWLVUZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-15(16(20)21)9-14-10-18(7-8-19(12)14)17(22)23-11-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,20,21).
What are the key properties of 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid?
6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 167722559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).