methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate

C13H25N2O6P — CID 16741921

IUPACmethyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate
SMILESCCOP(=O)(OCC)[C@H](/C(C)=N/O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C13H25N2O6P/c1-5-20-22(18,21-6-2)12(10(3)14-17)15-9-7-8-11(15)13(16)19-4/h11-12,17H,5-9H2,1-4H3/b14-10+/t11-,12+/m0/s1
InChIKeyOBGQCZUYCKUGHV-OOELYCGDSA-N
MW336.33 g/mol
LogP2.07
Rot. Bonds8

About methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate (PubChem CID 16741921) has the molecular formula C13H25N2O6P and a molecular weight of 336.33 g/mol. Its IUPAC name is methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate
PubChem CID16741921
Molecular FormulaC13H25N2O6P
Molecular Weight336.33 g/mol
Exact Mass336.15
IUPAC Namemethyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate
SMILESCCOP(=O)(OCC)[C@H](/C(C)=N/O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C13H25N2O6P/c1-5-20-22(18,21-6-2)12(10(3)14-17)15-9-7-8-11(15)13(16)19-4/h11-12,17H,5-9H2,1-4H3/b14-10+/t11-,12+/m0/s1
InChIKeyOBGQCZUYCKUGHV-OOELYCGDSA-N
XLogP2.07
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate (CID 16741921) is methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate is CCOP(=O)(OCC)[C@H](/C(C)=N/O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate?
The InChIKey is OBGQCZUYCKUGHV-OOELYCGDSA-N. The full InChI is InChI=1S/C13H25N2O6P/c1-5-20-22(18,21-6-2)12(10(3)14-17)15-9-7-8-11(15)13(16)19-4/h11-12,17H,5-9H2,1-4H3/b14-10+/t11-,12+/m0/s1.
What are the key properties of methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate has a molecular weight of 336.33 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 16741921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).