1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

C15H28NO8P — CID 11646613

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](CCO)[C@H](P(=O)(OC)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28NO8P/c1-15(2,3)24-14(19)16-11(13(18)21-4)9-10(7-8-17)12(16)25(20,22-5)23-6/h10-12,17H,7-9H2,1-6H3/t10-,11+,12+/m1/s1
InChIKeyUJEAHKZYMMQJMK-WOPDTQHZSA-N
MW381.36 g/mol
LogP1.98
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11646613) has the molecular formula C15H28NO8P and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID11646613
Molecular FormulaC15H28NO8P
Molecular Weight381.36 g/mol
Exact Mass381.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](CCO)[C@H](P(=O)(OC)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28NO8P/c1-15(2,3)24-14(19)16-11(13(18)21-4)9-10(7-8-17)12(16)25(20,22-5)23-6/h10-12,17H,7-9H2,1-6H3/t10-,11+,12+/m1/s1
InChIKeyUJEAHKZYMMQJMK-WOPDTQHZSA-N
XLogP1.98
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11552577
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate
CID 139089901
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11460758
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (CID 11646613) is 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](CCO)[C@H](P(=O)(OC)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is UJEAHKZYMMQJMK-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H28NO8P/c1-15(2,3)24-14(19)16-11(13(18)21-4)9-10(7-8-17)12(16)25(20,22-5)23-6/h10-12,17H,7-9H2,1-6H3/t10-,11+,12+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 381.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11646613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).