1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate

C24H40N4O4 — CID 121345604

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C24H40N4O4/c1-8-31-21(29)18-15-27(22(30)32-24(5,6)7)14-17(18)20-26-25-19(28(20)16-11-12-16)10-9-13-23(2,3)4/h16-18H,8-15H2,1-7H3/t17-,18-/m0/s1
InChIKeyXVMUAKWWYFIPSC-ROUUACIJSA-N
MW448.61 g/mol
LogP4.50
Rot. Bonds7

About 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate (PubChem CID 121345604) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate
PubChem CID121345604
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C24H40N4O4/c1-8-31-21(29)18-15-27(22(30)32-24(5,6)7)14-17(18)20-26-25-19(28(20)16-11-12-16)10-9-13-23(2,3)4/h16-18H,8-15H2,1-7H3/t17-,18-/m0/s1
InChIKeyXVMUAKWWYFIPSC-ROUUACIJSA-N
XLogP4.50
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate (CID 121345604) is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1nnc(CCCC(C)(C)C)n1C1CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is XVMUAKWWYFIPSC-ROUUACIJSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-8-31-21(29)18-15-27(22(30)32-24(5,6)7)14-17(18)20-26-25-19(28(20)16-11-12-16)10-9-13-23(2,3)4/h16-18H,8-15H2,1-7H3/t17-,18-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 448.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 121345604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).