(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H25NO4 — CID 120627824

IUPAC(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)C(C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-13(2)16(14-6-4-3-5-7-14)17(21)20-10-15-11-24-9-8-19(15,12-20)18(22)23/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23)/t15-,16?,19+/m0/s1
InChIKeyJUIFUEAGGKNYTC-SCVGIUIWSA-N
MW331.41 g/mol
LogP2.38
Rot. Bonds4

About (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627824) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627824
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)C(C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-13(2)16(14-6-4-3-5-7-14)17(21)20-10-15-11-24-9-8-19(15,12-20)18(22)23/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23)/t15-,16?,19+/m0/s1
InChIKeyJUIFUEAGGKNYTC-SCVGIUIWSA-N
XLogP2.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120690422
(3aS,7aS)-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626645
(3aS,7aS)-2-[2-(2-methylphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628536
(3aS,7aS)-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627565
(3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626548
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628413
(3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628510
(3aS,7aS)-2-(1-propan-2-ylpyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627271
(3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628261
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627824) is (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC(C)C(C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is JUIFUEAGGKNYTC-SCVGIUIWSA-N. The full InChI is InChI=1S/C19H25NO4/c1-13(2)16(14-6-4-3-5-7-14)17(21)20-10-15-11-24-9-8-19(15,12-20)18(22)23/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23)/t15-,16?,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).