tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate

C19H31N7O3 — CID 97326197

IUPACtert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@@H](NCC1CCN(C(=O)OC(C)(C)C)CC1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C19H31N7O3/c1-12(2)14(17-23-16(25-29-17)15-21-11-22-24-15)20-10-13-6-8-26(9-7-13)18(27)28-19(3,4)5/h11-14,20H,6-10H2,1-5H3,(H,21,22,24)/t14-/m1/s1
InChIKeyZXZVQPKQZOOLEO-CQSZACIVSA-N
MW405.50 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 97326197) has the molecular formula C19H31N7O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate
PubChem CID97326197
Molecular FormulaC19H31N7O3
Molecular Weight405.50 g/mol
Exact Mass405.25
IUPAC Nametert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@@H](NCC1CCN(C(=O)OC(C)(C)C)CC1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C19H31N7O3/c1-12(2)14(17-23-16(25-29-17)15-21-11-22-24-15)20-10-13-6-8-26(9-7-13)18(27)28-19(3,4)5/h11-14,20H,6-10H2,1-5H3,(H,21,22,24)/t14-/m1/s1
InChIKeyZXZVQPKQZOOLEO-CQSZACIVSA-N
XLogP2.79
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate (CID 97326197) is tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate is CC(C)[C@@H](NCC1CCN(C(=O)OC(C)(C)C)CC1)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZXZVQPKQZOOLEO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H31N7O3/c1-12(2)14(17-23-16(25-29-17)15-21-11-22-24-15)20-10-13-6-8-26(9-7-13)18(27)28-19(3,4)5/h11-14,20H,6-10H2,1-5H3,(H,21,22,24)/t14-/m1/s1.
What are the key properties of tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97326197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).