methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate

C14H10F8N4O3 — CID 98231114

IUPACmethyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N[C@H](n1nnc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H10F8N4O3/c1-29-9(28)8(27)23-11(26-7-5-3-2-4-6(7)24-25-26)13(19,20)14(21,22)12(17,18)10(15)16/h2-5,10-11H,1H3,(H,23,27)/t11-/m1/s1
InChIKeyMQWIHJGWZLDZND-LLVKDONJSA-N
MW434.24 g/mol
LogP2.39
Rot. Bonds6

About methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate

methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate (PubChem CID 98231114) has the molecular formula C14H10F8N4O3 and a molecular weight of 434.24 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate
PubChem CID98231114
Molecular FormulaC14H10F8N4O3
Molecular Weight434.24 g/mol
Exact Mass434.06
IUPAC Namemethyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N[C@H](n1nnc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H10F8N4O3/c1-29-9(28)8(27)23-11(26-7-5-3-2-4-6(7)24-25-26)13(19,20)14(21,22)12(17,18)10(15)16/h2-5,10-11H,1H3,(H,23,27)/t11-/m1/s1
InChIKeyMQWIHJGWZLDZND-LLVKDONJSA-N
XLogP2.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate with MolForge

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Related Compounds

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tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
2-(benzotriazol-1-yl)-3-methoxypropanehydrazide
CID 103229848
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
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CID 154962693
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 10530945
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate
CID 2331475
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate (CID 98231114) is methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate is COC(=O)C(=O)N[C@H](n1nnc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate?
The InChIKey is MQWIHJGWZLDZND-LLVKDONJSA-N. The full InChI is InChI=1S/C14H10F8N4O3/c1-29-9(28)8(27)23-11(26-7-5-3-2-4-6(7)24-25-26)13(19,20)14(21,22)12(17,18)10(15)16/h2-5,10-11H,1H3,(H,23,27)/t11-/m1/s1.
What are the key properties of methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate?
methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate has a molecular weight of 434.24 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate is sourced from PubChem (CID 98231114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).