methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate

C14H16N4O3 — CID 112731955

IUPACmethyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cn2nnc3ccccc3c2=O)C1
InChIInChI=1S/C14H16N4O3/c1-21-14(20)10-6-7-17(8-10)9-18-13(19)11-4-2-3-5-12(11)15-16-18/h2-5,10H,6-9H2,1H3
InChIKeyIQPVRRGGKZMJDO-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.24
Rot. Bonds3

About methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate

methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate (PubChem CID 112731955) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate
PubChem CID112731955
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cn2nnc3ccccc3c2=O)C1
InChIInChI=1S/C14H16N4O3/c1-21-14(20)10-6-7-17(8-10)9-18-13(19)11-4-2-3-5-12(11)15-16-18/h2-5,10H,6-9H2,1H3
InChIKeyIQPVRRGGKZMJDO-UHFFFAOYSA-N
XLogP0.24
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
3-[[(2R)-2-methylmorpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 35899137
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 807255
N-(1-ethylpiperidin-4-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 36813609
3-[[2-(aminomethyl)morpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 114398730
methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233546
methyl 1-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate
CID 8754555
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9205096
N-(1-benzylpiperidin-4-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 38548825
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55945963
5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid
CID 62054721
2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370126

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate (CID 112731955) is methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cn2nnc3ccccc3c2=O)C1.
What is the InChIKey of methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is IQPVRRGGKZMJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-14(20)10-6-7-17(8-10)9-18-13(19)11-4-2-3-5-12(11)15-16-18/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112731955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).