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

C22H36N4O4 — CID 90130706

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-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(CCC(C)C)n1C1CC1
InChIInChI=1S/C22H36N4O4/c1-7-29-20(27)17-13-25(21(28)30-22(4,5)6)12-16(17)19-24-23-18(11-8-14(2)3)26(19)15-9-10-15/h14-17H,7-13H2,1-6H3/t16-,17-/m0/s1
InChIKeyLXMRSDMZEWDSBD-IRXDYDNUSA-N
MW420.55 g/mol
LogP3.72
Rot. Bonds7

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

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate (PubChem CID 90130706) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-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-(3-methylbutyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate
PubChem CID90130706
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-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(CCC(C)C)n1C1CC1
InChIInChI=1S/C22H36N4O4/c1-7-29-20(27)17-13-25(21(28)30-22(4,5)6)12-16(17)19-24-23-18(11-8-14(2)3)26(19)15-9-10-15/h14-17H,7-13H2,1-6H3/t16-,17-/m0/s1
InChIKeyLXMRSDMZEWDSBD-IRXDYDNUSA-N
XLogP3.72
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(3-methylbutyl)-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-(3-methylbutyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate (CID 90130706) is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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(CCC(C)C)n1C1CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is LXMRSDMZEWDSBD-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-7-29-20(27)17-13-25(21(28)30-22(4,5)6)12-16(17)19-24-23-18(11-8-14(2)3)26(19)15-9-10-15/h14-17H,7-13H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 420.55 g/mol, XLogP of 3.72, 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-(3-methylbutyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 90130706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).