methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate

C14H18N4O3 — CID 62026649

IUPACmethyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cn1nnc2ccccc2c1=O)C(C)C
InChIInChI=1S/C14H18N4O3/c1-10(2)17(8-13(19)21-3)9-18-14(20)11-6-4-5-7-12(11)15-16-18/h4-7,10H,8-9H2,1-3H3
InChIKeyBFPGIQGPWPOIJY-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.63
Rot. Bonds5

About methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate

methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate (PubChem CID 62026649) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate
PubChem CID62026649
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namemethyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cn1nnc2ccccc2c1=O)C(C)C
InChIInChI=1S/C14H18N4O3/c1-10(2)17(8-13(19)21-3)9-18-14(20)11-6-4-5-7-12(11)15-16-18/h4-7,10H,8-9H2,1-3H3
InChIKeyBFPGIQGPWPOIJY-UHFFFAOYSA-N
XLogP0.63
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60838312
methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate
CID 62012357
3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62014805
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
N-cyclopropyl-2-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetamide
CID 9286183
methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317808
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62020938
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate (CID 62026649) is methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate is COC(=O)CN(Cn1nnc2ccccc2c1=O)C(C)C.
What is the InChIKey of methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate?
The InChIKey is BFPGIQGPWPOIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10(2)17(8-13(19)21-3)9-18-14(20)11-6-4-5-7-12(11)15-16-18/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate?
methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate has a molecular weight of 290.32 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 62026649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).