1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C16H28NO7P — CID 11552577

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1P(=O)(OC)OC
InChIInChI=1S/C16H28NO7P/c1-8-9-11-10-12(14(18)21-5)17(15(19)24-16(2,3)4)13(11)25(20,22-6)23-7/h8,11-13H,1,9-10H2,2-7H3/t11-,12-,13+/m0/s1
InChIKeyHDSPHWMFOZNKMY-RWMBFGLXSA-N
MW377.37 g/mol
LogP3.17
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 11552577) has the molecular formula C16H28NO7P and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID11552577
Molecular FormulaC16H28NO7P
Molecular Weight377.37 g/mol
Exact Mass377.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1P(=O)(OC)OC
InChIInChI=1S/C16H28NO7P/c1-8-9-11-10-12(14(18)21-5)17(15(19)24-16(2,3)4)13(11)25(20,22-6)23-7/h8,11-13H,1,9-10H2,2-7H3/t11-,12-,13+/m0/s1
InChIKeyHDSPHWMFOZNKMY-RWMBFGLXSA-N
XLogP3.17
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11646613
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 (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
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)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
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 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 11552577) is 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1P(=O)(OC)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is HDSPHWMFOZNKMY-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H28NO7P/c1-8-9-11-10-12(14(18)21-5)17(15(19)24-16(2,3)4)13(11)25(20,22-6)23-7/h8,11-13H,1,9-10H2,2-7H3/t11-,12-,13+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 377.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11552577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).