(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C20H24N2O4 — CID 154811552

IUPAC(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(-c2nc(CN3C[C@@H]4CCOC[C@]4(C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C20H24N2O4/c1-13-4-3-5-15(8-13)18-21-17(14(2)26-18)10-22-9-16-6-7-25-12-20(16,11-22)19(23)24/h3-5,8,16H,6-7,9-12H2,1-2H3,(H,23,24)/t16-,20+/m0/s1
InChIKeyPAMLQBXQLXXHPM-OXJNMPFZSA-N
MW356.42 g/mol
LogP2.88
Rot. Bonds4

About (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811552) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811552
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(-c2nc(CN3C[C@@H]4CCOC[C@]4(C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C20H24N2O4/c1-13-4-3-5-15(8-13)18-21-17(14(2)26-18)10-22-9-16-6-7-25-12-20(16,11-22)19(23)24/h3-5,8,16H,6-7,9-12H2,1-2H3,(H,23,24)/t16-,20+/m0/s1
InChIKeyPAMLQBXQLXXHPM-OXJNMPFZSA-N
XLogP2.88
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]morpholine
CID 30851824
(3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338466
(3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811655
methanol;1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carbaldehyde
CID 162740997
ethyl (3R)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxylate
CID 150258829
N-cyclopropyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
CID 20860011
(3aR,7aR)-2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811429
(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811843
4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70783626
(3R)-N-[(2-chlorophenyl)methyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
CID 92662505
(3aR,7aR)-2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812274
(3aS,6aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72853600

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811552) is (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is Cc1cccc(-c2nc(CN3C[C@@H]4CCOC[C@]4(C(=O)O)C3)c(C)o2)c1.
What is the InChIKey of (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PAMLQBXQLXXHPM-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-4-3-5-15(8-13)18-21-17(14(2)26-18)10-22-9-16-6-7-25-12-20(16,11-22)19(23)24/h3-5,8,16H,6-7,9-12H2,1-2H3,(H,23,24)/t16-,20+/m0/s1.
What are the key properties of (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).