tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate

C19H22O4 — CID 101156618

IUPACtert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(=O)[C@@]1(C(=O)OC(C)(C)C)C=CC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H22O4/c1-13(20)19(17(22)23-18(2,3)4)11-10-15(21)12-16(19)14-8-6-5-7-9-14/h5-11,16H,12H2,1-4H3/t16-,19+/m1/s1
InChIKeyCWDNSIJWSPCXNG-APWZRJJASA-N
MW314.38 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate

tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 101156618) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
PubChem CID101156618
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Nametert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(=O)[C@@]1(C(=O)OC(C)(C)C)C=CC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H22O4/c1-13(20)19(17(22)23-18(2,3)4)11-10-15(21)12-16(19)14-8-6-5-7-9-14/h5-11,16H,12H2,1-4H3/t16-,19+/m1/s1
InChIKeyCWDNSIJWSPCXNG-APWZRJJASA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.22
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

trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 45101663
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
CID 67524570
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (CID 101156618) is tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is CC(=O)[C@@]1(C(=O)OC(C)(C)C)C=CC(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is CWDNSIJWSPCXNG-APWZRJJASA-N. The full InChI is InChI=1S/C19H22O4/c1-13(20)19(17(22)23-18(2,3)4)11-10-15(21)12-16(19)14-8-6-5-7-9-14/h5-11,16H,12H2,1-4H3/t16-,19+/m1/s1.
What are the key properties of tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 101156618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).