(3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H20N2O5 — CID 120627139

IUPAC(3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(=O)c1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)n(C)c1
InChIInChI=1S/C16H20N2O5/c1-10(19)11-5-13(17(2)6-11)14(20)18-7-12-8-23-4-3-16(12,9-18)15(21)22/h5-6,12H,3-4,7-9H2,1-2H3,(H,21,22)/t12-,16+/m0/s1
InChIKeyLTNYKCSGIHASTI-BLLLJJGKSA-N
MW320.35 g/mol
LogP0.79
Rot. Bonds3

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

(3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627139) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627139
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(=O)c1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)n(C)c1
InChIInChI=1S/C16H20N2O5/c1-10(19)11-5-13(17(2)6-11)14(20)18-7-12-8-23-4-3-16(12,9-18)15(21)22/h5-6,12H,3-4,7-9H2,1-2H3,(H,21,22)/t12-,16+/m0/s1
InChIKeyLTNYKCSGIHASTI-BLLLJJGKSA-N
XLogP0.79
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aS)-2-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629001
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-(1,3-dihydro-2-benzofuran-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626942
(3aS,7aS)-2-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627267
(3aS,7aS)-2-(5-methyl-1H-pyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626839
(3aS,7aS)-2-(2-bromo-5-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626871
(3aS,7aS)-2-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628955
1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone
CID 124887037
(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
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627139) is (3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC(=O)c1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)n(C)c1.
What is the InChIKey of (3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is LTNYKCSGIHASTI-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(19)11-5-13(17(2)6-11)14(20)18-7-12-8-23-4-3-16(12,9-18)15(21)22/h5-6,12H,3-4,7-9H2,1-2H3,(H,21,22)/t12-,16+/m0/s1.
What are the key properties of (3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).