(3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H21N3O5 — CID 137337757

IUPAC(3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)N1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H21N3O5/c23-16(22-9-12-10-27-8-7-19(12,11-22)18(25)26)6-5-15-17(24)21-14-4-2-1-3-13(14)20-15/h1-4,12H,5-11H2,(H,21,24)(H,25,26)/t12-,19+/m1/s1
InChIKeyZYLIWWBEMCOQAM-BLVKFPJESA-N
MW371.39 g/mol
LogP0.81
Rot. Bonds4

About (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137337757) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137337757
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)N1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H21N3O5/c23-16(22-9-12-10-27-8-7-19(12,11-22)18(25)26)6-5-15-17(24)21-14-4-2-1-3-13(14)20-15/h1-4,12H,5-11H2,(H,21,24)(H,25,26)/t12-,19+/m1/s1
InChIKeyZYLIWWBEMCOQAM-BLVKFPJESA-N
XLogP0.81
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
(3aS,7aS)-2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627864
(3aS,7aS)-2-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628049
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(3aS,7aS)-2-[3-(4-tert-butylphenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627562
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474428
3-[3-(4-butanoylpiperazin-1-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 110799968
(3aS,7aS)-2-[4-(4-chlorophenyl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626643
(3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628456
(3aS,7aS)-2-(2-naphthalen-2-ylsulfanylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628654
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
(3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628897

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137337757) is (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(CCc1nc2ccccc2[nH]c1=O)N1C[C@@H]2COCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is ZYLIWWBEMCOQAM-BLVKFPJESA-N. The full InChI is InChI=1S/C19H21N3O5/c23-16(22-9-12-10-27-8-7-19(12,11-22)18(25)26)6-5-15-17(24)21-14-4-2-1-3-13(14)20-15/h1-4,12H,5-11H2,(H,21,24)(H,25,26)/t12-,19+/m1/s1.
What are the key properties of (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137337757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).