(3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H20N2O4 — CID 129468204

IUPAC(3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1nc(C)ccc1C(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C16H20N2O4/c1-9-6-7-12(14(17-9)22-2)15(19)18-8-10-4-3-5-11(10)13(18)16(20)21/h6-7,10-11,13H,3-5,8H2,1-2H3,(H,20,21)/t10-,11+,13+/m0/s1
InChIKeyDPNRHCYPCMDMTL-DMDPSCGWSA-N
MW304.35 g/mol
LogP1.72
Rot. Bonds3

About (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 129468204) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID129468204
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1nc(C)ccc1C(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C16H20N2O4/c1-9-6-7-12(14(17-9)22-2)15(19)18-8-10-4-3-5-11(10)13(18)16(20)21/h6-7,10-11,13H,3-5,8H2,1-2H3,(H,20,21)/t10-,11+,13+/m0/s1
InChIKeyDPNRHCYPCMDMTL-DMDPSCGWSA-N
XLogP1.72
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 129468204) is (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is COc1nc(C)ccc1C(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)O.
What is the InChIKey of (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is DPNRHCYPCMDMTL-DMDPSCGWSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-9-6-7-12(14(17-9)22-2)15(19)18-8-10-4-3-5-11(10)13(18)16(20)21/h6-7,10-11,13H,3-5,8H2,1-2H3,(H,20,21)/t10-,11+,13+/m0/s1.
What are the key properties of (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 129468204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).