(3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one

C25H23NO2 — CID 15362456

IUPAC(3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@@]12CCC(=O)N1[C@@H](c1ccccc1)C(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C25H23NO2/c1-24-18-17-22(27)26(24)23(19-11-5-2-6-12-19)25(28-24,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,23H,17-18H2,1H3/t23-,24+/m0/s1
InChIKeyKMZAJSGFGRJGBM-BJKOFHAPSA-N
MW369.46 g/mol
LogP5.04
Rot. Bonds3

About (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 15362456) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID15362456
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name(3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@@]12CCC(=O)N1[C@@H](c1ccccc1)C(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C25H23NO2/c1-24-18-17-22(27)26(24)23(19-11-5-2-6-12-19)25(28-24,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,23H,17-18H2,1H3/t23-,24+/m0/s1
InChIKeyKMZAJSGFGRJGBM-BJKOFHAPSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 15362456) is (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one is C[C@@]12CCC(=O)N1[C@@H](c1ccccc1)C(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is KMZAJSGFGRJGBM-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H23NO2/c1-24-18-17-22(27)26(24)23(19-11-5-2-6-12-19)25(28-24,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,23H,17-18H2,1H3/t23-,24+/m0/s1.
What are the key properties of (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 369.46 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 15362456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).