(3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C19H27NO2 — CID 100921341

IUPAC(3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)[C@H]1CO[C@]2(C)C[C@](C)(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C19H27NO2/c1-17(2,3)15-12-22-19(5)13-18(4,16(21)20(15)19)11-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-,18+,19-/m1/s1
InChIKeyUUPDZGLHIFCVFL-AYOQOUSVSA-N
MW301.43 g/mol
LogP3.63
Rot. Bonds2

About (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 100921341) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID100921341
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)[C@H]1CO[C@]2(C)C[C@](C)(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C19H27NO2/c1-17(2,3)15-12-22-19(5)13-18(4,16(21)20(15)19)11-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-,18+,19-/m1/s1
InChIKeyUUPDZGLHIFCVFL-AYOQOUSVSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Related Compounds

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(3R)-3-benzyl-3-methyloxolan-2-one
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CID 102430692
6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
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(3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 100921341) is (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CC(C)(C)[C@H]1CO[C@]2(C)C[C@](C)(Cc3ccccc3)C(=O)N12.
What is the InChIKey of (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is UUPDZGLHIFCVFL-AYOQOUSVSA-N. The full InChI is InChI=1S/C19H27NO2/c1-17(2,3)15-12-22-19(5)13-18(4,16(21)20(15)19)11-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-,18+,19-/m1/s1.
What are the key properties of (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 301.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 100921341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).