1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate

C15H24NO8P — CID 10894133

IUPAC1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C(O)P(=O)(OC)OC)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24NO8P/c1-7-23-12(17)11-8-10(13(18)25(20,21-5)22-6)9-16(11)14(19)24-15(2,3)4/h8-9,13,18H,7H2,1-6H3
InChIKeyUBALFUUVLPXGEW-UHFFFAOYSA-N
MW377.33 g/mol
LogP2.92
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate (PubChem CID 10894133) has the molecular formula C15H24NO8P and a molecular weight of 377.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate
PubChem CID10894133
Molecular FormulaC15H24NO8P
Molecular Weight377.33 g/mol
Exact Mass377.12
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C(O)P(=O)(OC)OC)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24NO8P/c1-7-23-12(17)11-8-10(13(18)25(20,21-5)22-6)9-16(11)14(19)24-15(2,3)4/h8-9,13,18H,7H2,1-6H3
InChIKeyUBALFUUVLPXGEW-UHFFFAOYSA-N
XLogP2.92
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate (CID 10894133) is 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate is CCOC(=O)c1cc(C(O)P(=O)(OC)OC)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate?
The InChIKey is UBALFUUVLPXGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO8P/c1-7-23-12(17)11-8-10(13(18)25(20,21-5)22-6)9-16(11)14(19)24-15(2,3)4/h8-9,13,18H,7H2,1-6H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate has a molecular weight of 377.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-[dimethoxyphosphoryl(hydroxy)methyl]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 10894133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).