(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H25NO5 — CID 120690422

IUPAC(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1)C1CCOCC1
InChIInChI=1S/C16H25NO5/c1-11(12-2-5-21-6-3-12)14(18)17-8-13-9-22-7-4-16(13,10-17)15(19)20/h11-13H,2-10H2,1H3,(H,19,20)/t11?,13-,16+/m0/s1
InChIKeyIPJQLPXKLOCZQZ-GRLMSTMOSA-N
MW311.38 g/mol
LogP1.00
Rot. Bonds3

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

(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120690422) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120690422
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1)C1CCOCC1
InChIInChI=1S/C16H25NO5/c1-11(12-2-5-21-6-3-12)14(18)17-8-13-9-22-7-4-16(13,10-17)15(19)20/h11-13H,2-10H2,1H3,(H,19,20)/t11?,13-,16+/m0/s1
InChIKeyIPJQLPXKLOCZQZ-GRLMSTMOSA-N
XLogP1.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-[2-(cyclohexylmethyl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627231
(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-(2-but-3-enoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628703
(3aS,7aS)-2-(4-cyanooxane-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628449
(3aS,7aS)-2-(2-ethylsulfonylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628878
(3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626555
(3aS,7aS)-2-(2-cyclopentyl-2-methylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628487
(3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628321
(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-[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-(3-methylsulfanylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626602
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120690422) is (3aS,7aS)-2-[2-(oxan-4-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-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC(C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1)C1CCOCC1.
What is the InChIKey of (3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is IPJQLPXKLOCZQZ-GRLMSTMOSA-N. The full InChI is InChI=1S/C16H25NO5/c1-11(12-2-5-21-6-3-12)14(18)17-8-13-9-22-7-4-16(13,10-17)15(19)20/h11-13H,2-10H2,1H3,(H,19,20)/t11?,13-,16+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120690422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).