dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate

C19H21NO6 — CID 101273234

IUPACdimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)CC=C[C@H]1N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C19H21NO6/c1-24-17(21)13-9-6-10-14(16(13)18(22)25-2)20-15(11-26-19(20)23)12-7-4-3-5-8-12/h3-8,10,13-16H,9,11H2,1-2H3/t13-,14+,15-,16-/m0/s1
InChIKeyTYJNFCKZBOKTME-FZKCQIBNSA-N
MW359.38 g/mol
LogP2.09
Rot. Bonds4

About dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 101273234) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID101273234
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namedimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)CC=C[C@H]1N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C19H21NO6/c1-24-17(21)13-9-6-10-14(16(13)18(22)25-2)20-15(11-26-19(20)23)12-7-4-3-5-8-12/h3-8,10,13-16H,9,11H2,1-2H3/t13-,14+,15-,16-/m0/s1
InChIKeyTYJNFCKZBOKTME-FZKCQIBNSA-N
XLogP2.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 11211072
methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650748
methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10095382
methyl (1R,5S)-2-oxo-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]bicyclo[3.1.0]hexane-6-carboxylate
CID 139254683
tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
CID 139038611
(4S)-3-[(2R,3S)-1-methyl-2-(2-methylpropyl)-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 23251083
dimethyl 5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 3869172
diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate
CID 101345822
4-phenyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 162535976
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate (CID 101273234) is dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1[C@@H](C(=O)OC)CC=C[C@H]1N1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is TYJNFCKZBOKTME-FZKCQIBNSA-N. The full InChI is InChI=1S/C19H21NO6/c1-24-17(21)13-9-6-10-14(16(13)18(22)25-2)20-15(11-26-19(20)23)12-7-4-3-5-8-12/h3-8,10,13-16H,9,11H2,1-2H3/t13-,14+,15-,16-/m0/s1.
What are the key properties of dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 359.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 101273234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).