(2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid

C23H25NO3 — CID 124919074

IUPAC(2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid
SMILESO=C1CCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)[C@H](C(=O)O)N2Cc1ccccc1
InChIInChI=1S/C23H25NO3/c25-19-14-8-7-13-18-21(19)20(17-11-5-2-6-12-17)22(23(26)27)24(18)15-16-9-3-1-4-10-16/h1-6,9-12,18,20-22H,7-8,13-15H2,(H,26,27)/t18-,20+,21+,22-/m1/s1
InChIKeyPHRDQWTYDOYLKH-RYFAJOAYSA-N
MW363.46 g/mol
LogP3.87
Rot. Bonds4

About (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid

(2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid (PubChem CID 124919074) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid
PubChem CID124919074
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid
SMILESO=C1CCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)[C@H](C(=O)O)N2Cc1ccccc1
InChIInChI=1S/C23H25NO3/c25-19-14-8-7-13-18-21(19)20(17-11-5-2-6-12-17)22(23(26)27)24(18)15-16-9-3-1-4-10-16/h1-6,9-12,18,20-22H,7-8,13-15H2,(H,26,27)/t18-,20+,21+,22-/m1/s1
InChIKeyPHRDQWTYDOYLKH-RYFAJOAYSA-N
XLogP3.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid?
The IUPAC name of (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid (CID 124919074) is (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid is O=C1CCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)[C@H](C(=O)O)N2Cc1ccccc1.
What is the InChIKey of (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid?
The InChIKey is PHRDQWTYDOYLKH-RYFAJOAYSA-N. The full InChI is InChI=1S/C23H25NO3/c25-19-14-8-7-13-18-21(19)20(17-11-5-2-6-12-17)22(23(26)27)24(18)15-16-9-3-1-4-10-16/h1-6,9-12,18,20-22H,7-8,13-15H2,(H,26,27)/t18-,20+,21+,22-/m1/s1.
What are the key properties of (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid?
(2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 124919074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).