tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C16H18O4 — CID 59692973

IUPACtert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12CC1(c1ccccc1)COC2=O
InChIInChI=1S/C16H18O4/c1-14(2,3)20-13(18)16-9-15(16,10-19-12(16)17)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/t15?,16-/m1/s1
InChIKeyKYBTVVURFXMWPO-OEMAIJDKSA-N
MW274.32 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate

tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 59692973) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID59692973
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nametert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12CC1(c1ccccc1)COC2=O
InChIInChI=1S/C16H18O4/c1-14(2,3)20-13(18)16-9-15(16,10-19-12(16)17)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/t15?,16-/m1/s1
InChIKeyKYBTVVURFXMWPO-OEMAIJDKSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 102537824
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CID 134231147
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102391621
tert-butyl (4R)-4-methyl-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 171592514
tert-butyl 3-phenylmethoxyoxetane-3-carboxylate
CID 165386244
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
CID 54983204
tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 165341918
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
methyl (1R,7R)-3-oxo-7-phenyl-4-oxa-2-azabicyclo[5.1.0]octane-1-carboxylate
CID 67524594
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid
CID 151401797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 59692973) is tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CC(C)(C)OC(=O)[C@]12CC1(c1ccccc1)COC2=O.
What is the InChIKey of tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is KYBTVVURFXMWPO-OEMAIJDKSA-N. The full InChI is InChI=1S/C16H18O4/c1-14(2,3)20-13(18)16-9-15(16,10-19-12(16)17)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/t15?,16-/m1/s1.
What are the key properties of tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 59692973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).