(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

C21H24N2O5 — CID 120627864

IUPAC(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
SMILESCc1nc(CCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)oc1-c1ccccc1
InChIInChI=1S/C21H24N2O5/c1-14-19(15-5-3-2-4-6-15)28-17(22-14)7-8-18(24)23-11-16-12-27-10-9-21(16,13-23)20(25)26/h2-6,16H,7-13H2,1H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyVXBOCYLDMVIIAH-HRAATJIYSA-N
MW384.43 g/mol
LogP2.53
Rot. Bonds5

About (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

(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 (PubChem CID 120627864) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID120627864
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(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
SMILESCc1nc(CCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)oc1-c1ccccc1
InChIInChI=1S/C21H24N2O5/c1-14-19(15-5-3-2-4-6-15)28-17(22-14)7-8-18(24)23-11-16-12-27-10-9-21(16,13-23)20(25)26/h2-6,16H,7-13H2,1H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyVXBOCYLDMVIIAH-HRAATJIYSA-N
XLogP2.53
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aS)-2-[3-(4-tert-butylphenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627562
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(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
(3aS,7aS)-2-[4-(4-methoxyphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627264
(3aS,7aS)-2-(4-phenylmethoxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628768
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride
CID 119423293
(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 120748238
(3aS,7aS)-2-(3-methylsulfanylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626602
(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627824
(3aS,7aS)-2-[4-(4-chlorophenyl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626643

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)oc1-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VXBOCYLDMVIIAH-HRAATJIYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-19(15-5-3-2-4-6-15)28-17(22-14)7-8-18(24)23-11-16-12-27-10-9-21(16,13-23)20(25)26/h2-6,16H,7-13H2,1H3,(H,25,26)/t16-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 120627864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).