sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride

C23H37N2NaO9 — CID 158966137

IUPACsodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride
SMILESC=CCOC(=O)C1C[C@H](O)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2CC1C(=O)O2.[H-].[Na+]
InChIInChI=1S/C13H21NO5.C10H15NO4.Na.H/c1-5-6-18-11(16)10-7-9(15)8-14(10)12(17)19-13(2,3)4;1-10(2,3)15-9(13)11-5-6-4-7(11)8(12)14-6;;/h5,9-10,15H,1,6-8H2,2-4H3;6-7H,4-5H2,1-3H3;;/q;;+1;-1/t9-,10?;;;/m0.../s1
InChIKeyDLYZDMBAVGAIOT-FCYUEVFASA-N
MW508.54 g/mol
LogP-0.88
Rot. Bonds3

About sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride

sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride (PubChem CID 158966137) has the molecular formula C23H37N2NaO9 and a molecular weight of 508.54 g/mol. Its IUPAC name is sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride.

Molecular Properties

Compound Namesodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride
PubChem CID158966137
Molecular FormulaC23H37N2NaO9
Molecular Weight508.54 g/mol
Exact Mass508.24
IUPAC Namesodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride
SMILESC=CCOC(=O)C1C[C@H](O)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2CC1C(=O)O2.[H-].[Na+]
InChIInChI=1S/C13H21NO5.C10H15NO4.Na.H/c1-5-6-18-11(16)10-7-9(15)8-14(10)12(17)19-13(2,3)4;1-10(2,3)15-9(13)11-5-6-4-7(11)8(12)14-6;;/h5,9-10,15H,1,6-8H2,2-4H3;6-7H,4-5H2,1-3H3;;/q;;+1;-1/t9-,10?;;;/m0.../s1
InChIKeyDLYZDMBAVGAIOT-FCYUEVFASA-N
XLogP-0.88
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 5-0.88
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'}

Analyze sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride with MolForge

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Related Compounds

1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
1-O-tert-butyl 2-O-(2-methylpropanoyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 123668646
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459598
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459599
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170266486
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate
CID 122592019
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate
CID 122592007

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride?
The IUPAC name of sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride (CID 158966137) is sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride.
What is the SMILES notation for sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride?
The canonical SMILES for sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride is C=CCOC(=O)C1C[C@H](O)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2CC1C(=O)O2.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride?
The InChIKey is DLYZDMBAVGAIOT-FCYUEVFASA-N. The full InChI is InChI=1S/C13H21NO5.C10H15NO4.Na.H/c1-5-6-18-11(16)10-7-9(15)8-14(10)12(17)19-13(2,3)4;1-10(2,3)15-9(13)11-5-6-4-7(11)8(12)14-6;;/h5,9-10,15H,1,6-8H2,2-4H3;6-7H,4-5H2,1-3H3;;/q;;+1;-1/t9-,10?;;;/m0.../s1.
What are the key properties of sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride?
sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride has a molecular weight of 508.54 g/mol, XLogP of -0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;hydride is sourced from PubChem (CID 158966137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).