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

C15H25NO5 — CID 120629122

IUPAC(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCCCCOCC(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H25NO5/c1-2-3-4-6-20-10-13(17)16-8-12-9-21-7-5-15(12,11-16)14(18)19/h12H,2-11H2,1H3,(H,18,19)/t12-,15+/m0/s1
InChIKeyNYDCRPDCHFOWMF-SWLSCSKDSA-N
MW299.37 g/mol
LogP1.14
Rot. Bonds7

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

(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120629122) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120629122
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCCCCOCC(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H25NO5/c1-2-3-4-6-20-10-13(17)16-8-12-9-21-7-5-15(12,11-16)14(18)19/h12H,2-11H2,1H3,(H,18,19)/t12-,15+/m0/s1
InChIKeyNYDCRPDCHFOWMF-SWLSCSKDSA-N
XLogP1.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120629122) is (3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CCCCCOCC(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is NYDCRPDCHFOWMF-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H25NO5/c1-2-3-4-6-20-10-13(17)16-8-12-9-21-7-5-15(12,11-16)14(18)19/h12H,2-11H2,1H3,(H,18,19)/t12-,15+/m0/s1.
What are the key properties of (3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120629122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).