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

C15H23NO5 — CID 120627074

IUPAC(3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(COC1CCCC1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H23NO5/c17-13(9-21-12-3-1-2-4-12)16-7-11-8-20-6-5-15(11,10-16)14(18)19/h11-12H,1-10H2,(H,18,19)/t11-,15+/m0/s1
InChIKeyGRZJLFUYHBSOTC-XHDPSFHLSA-N
MW297.35 g/mol
LogP0.90
Rot. Bonds4

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

(3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627074) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627074
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(COC1CCCC1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H23NO5/c17-13(9-21-12-3-1-2-4-12)16-7-11-8-20-6-5-15(11,10-16)14(18)19/h11-12H,1-10H2,(H,18,19)/t11-,15+/m0/s1
InChIKeyGRZJLFUYHBSOTC-XHDPSFHLSA-N
XLogP0.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629122
(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-ethylsulfonylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628878
(3aS,7aS)-2-(3-methylsulfanylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626602
(3aS,7aS)-2-[2-(1-adamantyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628926
(3aS,7aS)-2-[3-(2-methoxyethoxy)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627344
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
(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-(2-naphthalen-2-yloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627566
(3aS,7aS)-2-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627437
(3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627516
(3aS,7aS)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628111

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627074) is (3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(COC1CCCC1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is GRZJLFUYHBSOTC-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H23NO5/c17-13(9-21-12-3-1-2-4-12)16-7-11-8-20-6-5-15(11,10-16)14(18)19/h11-12H,1-10H2,(H,18,19)/t11-,15+/m0/s1.
What are the key properties of (3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).