methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate

C14H16N4O2 — CID 103204962

IUPACmethyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2nnc3ccccc3n2)CC1C
InChIInChI=1S/C14H16N4O2/c1-9-7-18(8-10(9)13(19)20-2)14-15-11-5-3-4-6-12(11)16-17-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMPGVZRDGIPCUAH-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.27
Rot. Bonds2

About methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 103204962) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate
PubChem CID103204962
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Namemethyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2nnc3ccccc3n2)CC1C
InChIInChI=1S/C14H16N4O2/c1-9-7-18(8-10(9)13(19)20-2)14-15-11-5-3-4-6-12(11)16-17-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMPGVZRDGIPCUAH-UHFFFAOYSA-N
XLogP1.27
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate (CID 103204962) is methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(c2nnc3ccccc3n2)CC1C.
What is the InChIKey of methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is MPGVZRDGIPCUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-7-18(8-10(9)13(19)20-2)14-15-11-5-3-4-6-12(11)16-17-14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 103204962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).