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

C17H18N2O4 — CID 39869475

IUPAC(1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESC[C@@H]1c2ccc(C(=O)O)n2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O4/c1-12-14-7-8-15(16(20)21)19(14)10-9-18(12)17(22)23-11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyKUXWKAZUFJUJPK-GFCCVEGCSA-N
MW314.34 g/mol
LogP2.90
Rot. Bonds3

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

(1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 39869475) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID39869475
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESC[C@@H]1c2ccc(C(=O)O)n2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O4/c1-12-14-7-8-15(16(20)21)19(14)10-9-18(12)17(22)23-11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyKUXWKAZUFJUJPK-GFCCVEGCSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid with MolForge

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Related Compounds

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CID 72699156
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benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
(3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid
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benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
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benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (5R)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 166067676
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326

Frequently Asked Questions

What is the IUPAC name of (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 39869475) is (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is C[C@@H]1c2ccc(C(=O)O)n2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is KUXWKAZUFJUJPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-14-7-8-15(16(20)21)19(14)10-9-18(12)17(22)23-11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 39869475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).