1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate

C18H29N3O4 — CID 90461429

IUPAC1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccnn1C(C)C
InChIInChI=1S/C18H29N3O4/c1-7-24-16(22)14-11-20(17(23)25-18(4,5)6)10-13(14)15-8-9-19-21(15)12(2)3/h8-9,12-14H,7,10-11H2,1-6H3
InChIKeyLMZKJRWLNYMGNZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.98
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate (PubChem CID 90461429) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate
PubChem CID90461429
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccnn1C(C)C
InChIInChI=1S/C18H29N3O4/c1-7-24-16(22)14-11-20(17(23)25-18(4,5)6)10-13(14)15-8-9-19-21(15)12(2)3/h8-9,12-14H,7,10-11H2,1-6H3
InChIKeyLMZKJRWLNYMGNZ-UHFFFAOYSA-N
XLogP2.98
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate (CID 90461429) is 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccnn1C(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is LMZKJRWLNYMGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-7-24-16(22)14-11-20(17(23)25-18(4,5)6)10-13(14)15-8-9-19-21(15)12(2)3/h8-9,12-14H,7,10-11H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 351.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 90461429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).