(3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione

C22H23NO3 — CID 10689151

IUPAC(3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)(C)[C@H]1OC[C@@H]2C(=O)C(c3ccccc3)(c3ccccc3)C(=O)N21
InChIInChI=1S/C22H23NO3/c1-21(2,3)20-23-17(14-26-20)18(24)22(19(23)25,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,20H,14H2,1-3H3/t17-,20-/m1/s1
InChIKeyGTNXILSMQWNXBH-YLJYHZDGSA-N
MW349.43 g/mol
LogP3.15
Rot. Bonds2

About (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione

(3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (PubChem CID 10689151) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
PubChem CID10689151
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)(C)[C@H]1OC[C@@H]2C(=O)C(c3ccccc3)(c3ccccc3)C(=O)N21
InChIInChI=1S/C22H23NO3/c1-21(2,3)20-23-17(14-26-20)18(24)22(19(23)25,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,20H,14H2,1-3H3/t17-,20-/m1/s1
InChIKeyGTNXILSMQWNXBH-YLJYHZDGSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,7aR)-6,6-Dibenzyl-3-tert-butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11069859
methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-[(E)-3-phenylprop-2-enyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 25105029
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 134925326
ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 134971194
methyl (3R,7R,7aS)-3-tert-butyl-5-oxo-7-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168327979
methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11102403
methyl (3S,6R,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11113128
(6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59034701
(6R,7R)-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967191
methyl (6R,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026267
methyl (7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70028461
Methyl 3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70029676

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The IUPAC name of (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (CID 10689151) is (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is CC(C)(C)[C@H]1OC[C@@H]2C(=O)C(c3ccccc3)(c3ccccc3)C(=O)N21.
What is the InChIKey of (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The InChIKey is GTNXILSMQWNXBH-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H23NO3/c1-21(2,3)20-23-17(14-26-20)18(24)22(19(23)25,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,20H,14H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
(3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione has a molecular weight of 349.43 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 10689151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).