1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate

C14H21IN3O4P — CID 156848360

IUPAC1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(c2cnn(PI)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21IN3O4P/c1-14(2,3)22-13(20)17-7-9(5-11(17)12(19)21-4)10-6-16-18(8-10)23-15/h6,8-9,11,23H,5,7H2,1-4H3
InChIKeyPVWZPRZOYLZUTL-UHFFFAOYSA-N
MW453.22 g/mol
LogP2.94
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 156848360) has the molecular formula C14H21IN3O4P and a molecular weight of 453.22 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID156848360
Molecular FormulaC14H21IN3O4P
Molecular Weight453.22 g/mol
Exact Mass453.03
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(c2cnn(PI)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21IN3O4P/c1-14(2,3)22-13(20)17-7-9(5-11(17)12(19)21-4)10-6-16-18(8-10)23-15/h6,8-9,11,23H,5,7H2,1-4H3
InChIKeyPVWZPRZOYLZUTL-UHFFFAOYSA-N
XLogP2.94
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.22
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate (CID 156848360) is 1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(c2cnn(PI)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is PVWZPRZOYLZUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN3O4P/c1-14(2,3)22-13(20)17-7-9(5-11(17)12(19)21-4)10-6-16-18(8-10)23-15/h6,8-9,11,23H,5,7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 453.22 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(1-iodophosphanylpyrazol-4-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 156848360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).