tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate

C31H32N2O4 — CID 10951143

IUPACtert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate
SMILESCC(C)(C)OC(=O)C(N=C(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C31H32N2O4/c1-31(2,3)37-30(35)27(32-26(21-13-7-4-8-14-21)22-15-9-5-10-16-22)25-19-24-20-36-29(33(24)28(25)34)23-17-11-6-12-18-23/h4-18,24-25,27,29H,19-20H2,1-3H3/t24-,25-,27?,29+/m0/s1
InChIKeyTYSZTGGDGCZAQB-OGXCMGNXSA-N
MW496.61 g/mol
LogP5.18
Rot. Bonds6

About tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate

tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate (PubChem CID 10951143) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate
PubChem CID10951143
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Nametert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate
SMILESCC(C)(C)OC(=O)C(N=C(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C31H32N2O4/c1-31(2,3)37-30(35)27(32-26(21-13-7-4-8-14-21)22-15-9-5-10-16-22)25-19-24-20-36-29(33(24)28(25)34)23-17-11-6-12-18-23/h4-18,24-25,27,29H,19-20H2,1-3H3/t24-,25-,27?,29+/m0/s1
InChIKeyTYSZTGGDGCZAQB-OGXCMGNXSA-N
XLogP5.18
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate with MolForge

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Related Compounds

ethyl (2R)-2-amino-2-[(3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]acetate
CID 10968716
ethyl (2S)-2-amino-2-[(3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]acetate
CID 11808871
(3R,6S,7aS)-6-butan-2-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 100987078
methyl (3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97170203
6-bromo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146157635
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
CID 101192341
(3R)-6-ethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-6-(hydroxymethyl)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 162219711
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
CID 164671324
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate
CID 170701847
ethyl (3R,6R,7aS)-5-oxo-6-phenacyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate?
The IUPAC name of tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate (CID 10951143) is tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate?
The canonical SMILES for tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate is CC(C)(C)OC(=O)C(N=C(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate?
The InChIKey is TYSZTGGDGCZAQB-OGXCMGNXSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-31(2,3)37-30(35)27(32-26(21-13-7-4-8-14-21)22-15-9-5-10-16-22)25-19-24-20-36-29(33(24)28(25)34)23-17-11-6-12-18-23/h4-18,24-25,27,29H,19-20H2,1-3H3/t24-,25-,27?,29+/m0/s1.
What are the key properties of tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate?
tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate has a molecular weight of 496.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate is sourced from PubChem (CID 10951143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).