(3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid

C13H17N3O3 — CID 138056839

IUPAC(3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
SMILESCc1ncc(C(=O)N2CC[C@]3(C(=O)O)CCC[C@H]23)[nH]1
InChIInChI=1S/C13H17N3O3/c1-8-14-7-9(15-8)11(17)16-6-5-13(12(18)19)4-2-3-10(13)16/h7,10H,2-6H2,1H3,(H,14,15)(H,18,19)/t10-,13+/m0/s1
InChIKeyIGJRPEGADNHELF-GXFFZTMASA-N
MW263.30 g/mol
LogP1.19
Rot. Bonds2

About (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid

(3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid (PubChem CID 138056839) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
PubChem CID138056839
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
SMILESCc1ncc(C(=O)N2CC[C@]3(C(=O)O)CCC[C@H]23)[nH]1
InChIInChI=1S/C13H17N3O3/c1-8-14-7-9(15-8)11(17)16-6-5-13(12(18)19)4-2-3-10(13)16/h7,10H,2-6H2,1H3,(H,14,15)(H,18,19)/t10-,13+/m0/s1
InChIKeyIGJRPEGADNHELF-GXFFZTMASA-N
XLogP1.19
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid (CID 138056839) is (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid is Cc1ncc(C(=O)N2CC[C@]3(C(=O)O)CCC[C@H]23)[nH]1.
What is the InChIKey of (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
The InChIKey is IGJRPEGADNHELF-GXFFZTMASA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-14-7-9(15-8)11(17)16-6-5-13(12(18)19)4-2-3-10(13)16/h7,10H,2-6H2,1H3,(H,14,15)(H,18,19)/t10-,13+/m0/s1.
What are the key properties of (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
(3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138056839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).