methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate

C12H13NO4 — CID 51970580

IUPACmethyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C=C(N)C[C@H]1c1ccco1
InChIInChI=1S/C12H13NO4/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,6,8,11H,5,13H2,1H3/t8-,11+/m0/s1
InChIKeyHZAFOFAALWDUCC-GZMMTYOYSA-N
MW235.24 g/mol
LogP0.97
Rot. Bonds2

About methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate

methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 51970580) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID51970580
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C=C(N)C[C@H]1c1ccco1
InChIInChI=1S/C12H13NO4/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,6,8,11H,5,13H2,1H3/t8-,11+/m0/s1
InChIKeyHZAFOFAALWDUCC-GZMMTYOYSA-N
XLogP0.97
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733
ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 46237325
methyl (3R,4R)-4-(furan-2-yl)pyrrolidine-3-carboxylate
CID 129413863
dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate
CID 7313841
(5R)-3-amino-5-(furan-2-yl)cyclohex-2-en-1-one
CID 30033441
ethyl 4-(furan-2-yl)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3250968
cis-methyl (1R,2S)-2-[[(1S,2R)-2-(furan-2-yl)cyclopropanecarbonyl]amino]cycloheptane-1-carboxylate
CID 124840608
ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801475
ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 1045263
ethyl 6-(4-ethylphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4610323
ethyl 6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4215211
ethyl (1S,6R)-6-(2,4-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801471

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate (CID 51970580) is methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1C(=O)C=C(N)C[C@H]1c1ccco1.
What is the InChIKey of methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is HZAFOFAALWDUCC-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,6,8,11H,5,13H2,1H3/t8-,11+/m0/s1.
What are the key properties of methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 51970580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).