methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate

C12H14N4O3 — CID 65441830

IUPACmethyl 2-acetamido-3-(benzotriazol-1-yl)propanoate
SMILESCOC(=O)C(Cn1nnc2ccccc21)NC(C)=O
InChIInChI=1S/C12H14N4O3/c1-8(17)13-10(12(18)19-2)7-16-11-6-4-3-5-9(11)14-15-16/h3-6,10H,7H2,1-2H3,(H,13,17)
InChIKeyBXYATTMTEUGRTF-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.11
Rot. Bonds4

About methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate

methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate (PubChem CID 65441830) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(benzotriazol-1-yl)propanoate
PubChem CID65441830
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl 2-acetamido-3-(benzotriazol-1-yl)propanoate
SMILESCOC(=O)C(Cn1nnc2ccccc21)NC(C)=O
InChIInChI=1S/C12H14N4O3/c1-8(17)13-10(12(18)19-2)7-16-11-6-4-3-5-9(11)14-15-16/h3-6,10H,7H2,1-2H3,(H,13,17)
InChIKeyBXYATTMTEUGRTF-UHFFFAOYSA-N
XLogP0.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
CID 9085092
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
N-[(2S)-1-(benzotriazol-1-yl)propan-2-yl]cyclopropanecarboxamide
CID 16671536
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
3-(benzotriazol-1-yl)-2-methylpropan-1-amine
CID 62448363
1-(2-methoxy-2-phenylethyl)benzotriazole
CID 3740185
N-[(2S)-1-(benzotriazol-1-yl)propan-2-yl]-3-phenylpropanamide
CID 95791798
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
acetic acid;1-octylbenzotriazole
CID 175150004
1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 799262

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate (CID 65441830) is methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate is COC(=O)C(Cn1nnc2ccccc21)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate?
The InChIKey is BXYATTMTEUGRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8(17)13-10(12(18)19-2)7-16-11-6-4-3-5-9(11)14-15-16/h3-6,10H,7H2,1-2H3,(H,13,17).
What are the key properties of methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate?
methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate has a molecular weight of 262.27 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate is sourced from PubChem (CID 65441830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).