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

C25H42N4O4 — CID 121340263

IUPAC1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C25H42N4O4/c1-8-32-22(30)18-13-15-28(23(31)33-25(5,6)7)16-19(18)21-27-26-20(29(21)17-11-12-17)10-9-14-24(2,3)4/h17-19H,8-16H2,1-7H3/t18-,19-/m0/s1
InChIKeyXMKCGIMODWDRQA-OALUTQOASA-N
MW462.64 g/mol
LogP4.89
Rot. Bonds7

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

1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate (PubChem CID 121340263) has the molecular formula C25H42N4O4 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate
PubChem CID121340263
Molecular FormulaC25H42N4O4
Molecular Weight462.64 g/mol
Exact Mass462.32
IUPAC Name1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C25H42N4O4/c1-8-32-22(30)18-13-15-28(23(31)33-25(5,6)7)16-19(18)21-27-26-20(29(21)17-11-12-17)10-9-14-24(2,3)4/h17-19H,8-16H2,1-7H3/t18-,19-/m0/s1
InChIKeyXMKCGIMODWDRQA-OALUTQOASA-N
XLogP4.89
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.89
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 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate (CID 121340263) is 1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate is CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1nnc(CCCC(C)(C)C)n1C1CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate?
The InChIKey is XMKCGIMODWDRQA-OALUTQOASA-N. The full InChI is InChI=1S/C25H42N4O4/c1-8-32-22(30)18-13-15-28(23(31)33-25(5,6)7)16-19(18)21-27-26-20(29(21)17-11-12-17)10-9-14-24(2,3)4/h17-19H,8-16H2,1-7H3/t18-,19-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate has a molecular weight of 462.64 g/mol, XLogP of 4.89, 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 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 121340263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).