ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

C31H54N2O9 — CID 158348153

IUPACditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CCC(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4.C14H25NO5/c1-8-9-12-10-11-13(14(19)21-16(2,3)4)18(12)15(20)22-17(5,6)7;1-13(2,3)19-11(17)9-7-8-10(16)15(9)12(18)20-14(4,5)6/h8,12-13H,1,9-11H2,2-7H3;9-10,16H,7-8H2,1-6H3/t12?,13-;9-,10?/m00/s1
InChIKeyGRZIJBZTAHWSNU-MRCWYSNJSA-N
MW598.78 g/mol
LogP5.72
Rot. Bonds4

About ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 158348153) has the molecular formula C31H54N2O9 and a molecular weight of 598.78 g/mol. Its IUPAC name is ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID158348153
Molecular FormulaC31H54N2O9
Molecular Weight598.78 g/mol
Exact Mass598.38
IUPAC Nameditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CCC(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4.C14H25NO5/c1-8-9-12-10-11-13(14(19)21-16(2,3)4)18(12)15(20)22-17(5,6)7;1-13(2,3)19-11(17)9-7-8-10(16)15(9)12(18)20-14(4,5)6/h8,12-13H,1,9-11H2,2-7H3;9-10,16H,7-8H2,1-6H3/t12?,13-;9-,10?/m00/s1
InChIKeyGRZIJBZTAHWSNU-MRCWYSNJSA-N
XLogP5.72
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-[3-[5-Methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123656158
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
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate
CID 160739745
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
ditert-butyl (2R,4S,5R)-4-ethenyl-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 69868756

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 158348153) is ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CCC1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CCC(O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is GRZIJBZTAHWSNU-MRCWYSNJSA-N. The full InChI is InChI=1S/C17H29NO4.C14H25NO5/c1-8-9-12-10-11-13(14(19)21-16(2,3)4)18(12)15(20)22-17(5,6)7;1-13(2,3)19-11(17)9-7-8-10(16)15(9)12(18)20-14(4,5)6/h8,12-13H,1,9-11H2,2-7H3;9-10,16H,7-8H2,1-6H3/t12?,13-;9-,10?/m00/s1.
What are the key properties of ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 598.78 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ditert-butyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 158348153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).