(3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide

C25H30N2O3 — CID 134997252

IUPAC(3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide
SMILESCC(C)(C)C(=O)NC(=O)[C@@]12CCC[C@@H]1ON(Cc1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-24(2,3)22(28)26-23(29)25-16-10-15-20(25)30-27(17-18-11-6-4-7-12-18)21(25)19-13-8-5-9-14-19/h4-9,11-14,20-21H,10,15-17H2,1-3H3,(H,26,28,29)/t20-,21-,25-/m0/s1
InChIKeyVSYXGSOEOOCCHV-WATLYSKOSA-N
MW406.53 g/mol
LogP4.40
Rot. Bonds4

About (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide

(3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide (PubChem CID 134997252) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide.

Molecular Properties

Compound Name(3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide
PubChem CID134997252
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide
SMILESCC(C)(C)C(=O)NC(=O)[C@@]12CCC[C@@H]1ON(Cc1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-24(2,3)22(28)26-23(29)25-16-10-15-20(25)30-27(17-18-11-6-4-7-12-18)21(25)19-13-8-5-9-14-19/h4-9,11-14,20-21H,10,15-17H2,1-3H3,(H,26,28,29)/t20-,21-,25-/m0/s1
InChIKeyVSYXGSOEOOCCHV-WATLYSKOSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide?
The IUPAC name of (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide (CID 134997252) is (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide.
What is the SMILES notation for (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide?
The canonical SMILES for (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide is CC(C)(C)C(=O)NC(=O)[C@@]12CCC[C@@H]1ON(Cc1ccccc1)[C@H]2c1ccccc1.
What is the InChIKey of (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide?
The InChIKey is VSYXGSOEOOCCHV-WATLYSKOSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-24(2,3)22(28)26-23(29)25-16-10-15-20(25)30-27(17-18-11-6-4-7-12-18)21(25)19-13-8-5-9-14-19/h4-9,11-14,20-21H,10,15-17H2,1-3H3,(H,26,28,29)/t20-,21-,25-/m0/s1.
What are the key properties of (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide?
(3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-2-benzyl-N-(2,2-dimethylpropanoyl)-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carboxamide is sourced from PubChem (CID 134997252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).