1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

C23H40N2O8 — CID 24813559

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H40N2O8/c1-14(2)12-15-10-11-23(18(28)31-9,25(15)20(30)33-22(6,7)8)17(27)16(13-26)24-19(29)32-21(3,4)5/h12,15-17,26-27H,10-11,13H2,1-9H3,(H,24,29)/t15-,16+,17+,23-/m1/s1
InChIKeySYIIRQRKLJDBNJ-XPGVTRPJSA-N
MW472.58 g/mol
LogP2.51
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 24813559) has the molecular formula C23H40N2O8 and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID24813559
Molecular FormulaC23H40N2O8
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H40N2O8/c1-14(2)12-15-10-11-23(18(28)31-9,25(15)20(30)33-22(6,7)8)17(27)16(13-26)24-19(29)32-21(3,4)5/h12,15-17,26-27H,10-11,13H2,1-9H3,(H,24,29)/t15-,16+,17+,23-/m1/s1
InChIKeySYIIRQRKLJDBNJ-XPGVTRPJSA-N
XLogP2.51
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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
ditert-butyl (2R,4S,5R)-5-[(1S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142058999
ditert-butyl (2R,4S,5R)-5-[(1R,2R)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059095
ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059096
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-[(1R,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813560

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (CID 24813559) is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1([C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SYIIRQRKLJDBNJ-XPGVTRPJSA-N. The full InChI is InChI=1S/C23H40N2O8/c1-14(2)12-15-10-11-23(18(28)31-9,25(15)20(30)33-22(6,7)8)17(27)16(13-26)24-19(29)32-21(3,4)5/h12,15-17,26-27H,10-11,13H2,1-9H3,(H,24,29)/t15-,16+,17+,23-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 472.58 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(1S,2S)-1,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 24813559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).