(3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H21N3O3 — CID 120683459

IUPAC(3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc2ccccc2n1CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N3O3/c1-12-19-14-6-2-3-7-15(14)21(12)10-16(22)20-9-13-5-4-8-18(13,11-20)17(23)24/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,23,24)/t13-,18+/m0/s1
InChIKeyZVGGQWHESMBITD-SCLBCKFNSA-N
MW327.38 g/mol
LogP2.06
Rot. Bonds3

About (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683459) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683459
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc2ccccc2n1CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N3O3/c1-12-19-14-6-2-3-7-15(14)21(12)10-16(22)20-9-13-5-4-8-18(13,11-20)17(23)24/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,23,24)/t13-,18+/m0/s1
InChIKeyZVGGQWHESMBITD-SCLBCKFNSA-N
XLogP2.06
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683459) is (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1nc2ccccc2n1CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ZVGGQWHESMBITD-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-19-14-6-2-3-7-15(14)21(12)10-16(22)20-9-13-5-4-8-18(13,11-20)17(23)24/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,23,24)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).