[7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate

C18H17FN2O5 — CID 151646408

IUPAC[7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate
SMILESC[C@H](NCc1ccc(OC(=O)c2cccc(F)c2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H17FN2O5/c1-10(17(20)22)21-8-12-5-6-14(16-15(12)24-9-25-16)26-18(23)11-3-2-4-13(19)7-11/h2-7,10,21H,8-9H2,1H3,(H2,20,22)/t10-/m0/s1
InChIKeyQTPKSJBPTZTGGY-JTQLQIEISA-N
MW360.34 g/mol
LogP1.74
Rot. Bonds6

About [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate

[7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate (PubChem CID 151646408) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate
PubChem CID151646408
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name[7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate
SMILESC[C@H](NCc1ccc(OC(=O)c2cccc(F)c2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H17FN2O5/c1-10(17(20)22)21-8-12-5-6-14(16-15(12)24-9-25-16)26-18(23)11-3-2-4-13(19)7-11/h2-7,10,21H,8-9H2,1H3,(H2,20,22)/t10-/m0/s1
InChIKeyQTPKSJBPTZTGGY-JTQLQIEISA-N
XLogP1.74
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[7-[(4-fluorophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 148616843
2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 175081323
2-[[7-[(3-iodophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 175078666
(2S)-2-[[7-[(3-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 151124871
2-[[7-[(3-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 175078643
(2S)-2-[[7-[(3-nitrophenyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 151996395
(2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide
CID 150068761
2-[(2-bromo-4-fluorophenyl)methylamino]propanamide
CID 43430625
(2S)-2-[[4-(3-fluorophenyl)phenyl]methylamino]propanamide
CID 121266382
[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523873
(2S)-2-[(2,5-dimethylfuran-3-yl)methylamino]propanamide
CID 103992303
methyl 3-fluorobenzoate
CID 521184

Frequently Asked Questions

What is the IUPAC name of [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate?
The IUPAC name of [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate (CID 151646408) is [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate.
What is the SMILES notation for [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate?
The canonical SMILES for [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate is C[C@H](NCc1ccc(OC(=O)c2cccc(F)c2)c2c1OCO2)C(N)=O.
What is the InChIKey of [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate?
The InChIKey is QTPKSJBPTZTGGY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-10(17(20)22)21-8-12-5-6-14(16-15(12)24-9-25-16)26-18(23)11-3-2-4-13(19)7-11/h2-7,10,21H,8-9H2,1H3,(H2,20,22)/t10-/m0/s1.
What are the key properties of [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate?
[7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate has a molecular weight of 360.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-1,3-benzodioxol-4-yl] 3-fluorobenzoate is sourced from PubChem (CID 151646408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).