[(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone

C19H22N2O2 — CID 110096907

IUPAC[(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C[C@H]3CC[C@H](Cc4ccccc4)[C@H]3C2)co1
InChIInChI=1S/C19H22N2O2/c1-13-20-18(12-23-13)19(22)21-10-16-8-7-15(17(16)11-21)9-14-5-3-2-4-6-14/h2-6,12,15-17H,7-11H2,1H3/t15-,16-,17-/m1/s1
InChIKeySBELHPSYCZKZCQ-BRWVUGGUSA-N
MW310.40 g/mol
LogP3.32
Rot. Bonds3

About [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone

[(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 110096907) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
PubChem CID110096907
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name[(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C[C@H]3CC[C@H](Cc4ccccc4)[C@H]3C2)co1
InChIInChI=1S/C19H22N2O2/c1-13-20-18(12-23-13)19(22)21-10-16-8-7-15(17(16)11-21)9-14-5-3-2-4-6-14/h2-6,12,15-17H,7-11H2,1H3/t15-,16-,17-/m1/s1
InChIKeySBELHPSYCZKZCQ-BRWVUGGUSA-N
XLogP3.32
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone (CID 110096907) is [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone is Cc1nc(C(=O)N2C[C@H]3CC[C@H](Cc4ccccc4)[C@H]3C2)co1.
What is the InChIKey of [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is SBELHPSYCZKZCQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-20-18(12-23-13)19(22)21-10-16-8-7-15(17(16)11-21)9-14-5-3-2-4-6-14/h2-6,12,15-17H,7-11H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
[(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 310.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 110096907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).