dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

C22H36N2O8 — CID 52937398

IUPACdimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CC[C@](C(=O)OC)([C@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1C(=O)OC
InChIInChI=1S/C22H36N2O8/c1-9-10-14-11-12-22(17(26)29-7,23(14)18(27)30-8)16(25)15-13-31-21(5,6)24(15)19(28)32-20(2,3)4/h9,14-16,25H,1,10-13H2,2-8H3/t14-,15-,16+,22+/m0/s1
InChIKeyYWEOZLAZMPHYRP-DUQZYUJVSA-N
MW456.54 g/mol
LogP2.44
Rot. Bonds5

About dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 52937398) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID52937398
Molecular FormulaC22H36N2O8
Molecular Weight456.54 g/mol
Exact Mass456.25
IUPAC Namedimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CC[C@](C(=O)OC)([C@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1C(=O)OC
InChIInChI=1S/C22H36N2O8/c1-9-10-14-11-12-22(17(26)29-7,23(14)18(27)30-8)16(25)15-13-31-21(5,6)24(15)19(28)32-20(2,3)4/h9,14-16,25H,1,10-13H2,2-8H3/t14-,15-,16+,22+/m0/s1
InChIKeyYWEOZLAZMPHYRP-DUQZYUJVSA-N
XLogP2.44
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813497
1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 24813499
1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 157818107
ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 158348153
1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 24813139
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813142
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813415
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(R)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813416
1-O-tert-butyl 2-O-methyl (2S,5R)-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813417
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813556
tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 24813557
methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 52937397

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 52937398) is dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@H]1CC[C@](C(=O)OC)([C@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1C(=O)OC.
What is the InChIKey of dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is YWEOZLAZMPHYRP-DUQZYUJVSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-9-10-14-11-12-22(17(26)29-7,23(14)18(27)30-8)16(25)15-13-31-21(5,6)24(15)19(28)32-20(2,3)4/h9,14-16,25H,1,10-13H2,2-8H3/t14-,15-,16+,22+/m0/s1.
What are the key properties of dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 52937398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).