tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate

C18H25N5O3 — CID 69318255

IUPACtert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3nnc(N)nc3c2)CC1
InChIInChI=1S/C18H25N5O3/c1-18(2,3)26-17(24)23-8-6-12(7-9-23)11-25-13-4-5-14-15(10-13)20-16(19)22-21-14/h4-5,10,12H,6-9,11H2,1-3H3,(H2,19,20,22)
InChIKeyUWVSQHDVVSKYCO-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 69318255) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID69318255
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Nametert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3nnc(N)nc3c2)CC1
InChIInChI=1S/C18H25N5O3/c1-18(2,3)26-17(24)23-8-6-12(7-9-23)11-25-13-4-5-14-15(10-13)20-16(19)22-21-14/h4-5,10,12H,6-9,11H2,1-3H3,(H2,19,20,22)
InChIKeyUWVSQHDVVSKYCO-UHFFFAOYSA-N
XLogP2.63
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate (CID 69318255) is tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc3nnc(N)nc3c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is UWVSQHDVVSKYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-18(2,3)26-17(24)23-8-6-12(7-9-23)11-25-13-4-5-14-15(10-13)20-16(19)22-21-14/h4-5,10,12H,6-9,11H2,1-3H3,(H2,19,20,22).
What are the key properties of tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 69318255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).