tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C16H26N4O3 — CID 66486984

IUPACtert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2n[nH]c(C3CCCO3)n2)CC1
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)20-8-6-11(7-9-20)13-17-14(19-18-13)12-5-4-10-22-12/h11-12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyYALWZEAVDXVDPD-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 66486984) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID66486984
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nametert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2n[nH]c(C3CCCO3)n2)CC1
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)20-8-6-11(7-9-20)13-17-14(19-18-13)12-5-4-10-22-12/h11-12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyYALWZEAVDXVDPD-UHFFFAOYSA-N
XLogP2.77
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 66486984) is tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2n[nH]c(C3CCCO3)n2)CC1.
What is the InChIKey of tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is YALWZEAVDXVDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)20-8-6-11(7-9-20)13-17-14(19-18-13)12-5-4-10-22-12/h11-12H,4-10H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66486984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).