3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C19H22N2O6 — CID 164693245

IUPAC3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N3C[C@@H]4CCOC[C@]4(CO)C3)c2C(=O)O)cc1
InChIInChI=1S/C19H22N2O6/c1-25-14-4-2-12(3-5-14)16-15(18(23)24)17(20-27-16)21-8-13-6-7-26-11-19(13,9-21)10-22/h2-5,13,22H,6-11H2,1H3,(H,23,24)/t13-,19+/m0/s1
InChIKeyTUIXSEMBZHQLSC-ORAYPTAESA-N
MW374.39 g/mol
LogP1.88
Rot. Bonds5

About 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 164693245) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID164693245
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N3C[C@@H]4CCOC[C@]4(CO)C3)c2C(=O)O)cc1
InChIInChI=1S/C19H22N2O6/c1-25-14-4-2-12(3-5-14)16-15(18(23)24)17(20-27-16)21-8-13-6-7-26-11-19(13,9-21)10-22/h2-5,13,22H,6-11H2,1H3,(H,23,24)/t13-,19+/m0/s1
InChIKeyTUIXSEMBZHQLSC-ORAYPTAESA-N
XLogP1.88
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid with MolForge

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Related Compounds

5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
3-(2-cyclopropylmorpholin-4-yl)-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135088728
3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid
CID 154916587
5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163309584
[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135115014
[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135095143
N-cycloheptyl-5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135117222
5-(4-methoxyphenyl)-3-[2-(oxolan-3-yl)ethylamino]-1,2-oxazole-4-carboxylic acid
CID 163315225
methyl 3-[(3aS,6aS)-5-acetyl-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-phenyl-1,2-oxazole-4-carboxylate
CID 166615939
5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid
CID 163305439
N-(1-hydroxypentan-2-yl)-5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135108263
3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 166621272

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 164693245) is 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1ccc(-c2onc(N3C[C@@H]4CCOC[C@]4(CO)C3)c2C(=O)O)cc1.
What is the InChIKey of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is TUIXSEMBZHQLSC-ORAYPTAESA-N. The full InChI is InChI=1S/C19H22N2O6/c1-25-14-4-2-12(3-5-14)16-15(18(23)24)17(20-27-16)21-8-13-6-7-26-11-19(13,9-21)10-22/h2-5,13,22H,6-11H2,1H3,(H,23,24)/t13-,19+/m0/s1.
What are the key properties of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 164693245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).