methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate

C11H13FN2O2 — CID 164554287

IUPACmethyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(NC2CC2)cc1F
InChIInChI=1S/C11H13FN2O2/c1-16-11(15)7-4-9(13)10(5-8(7)12)14-6-2-3-6/h4-6,14H,2-3,13H2,1H3
InChIKeyUGZGRPURUAPNEC-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.77
Rot. Bonds3

About methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate

methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate (PubChem CID 164554287) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
PubChem CID164554287
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Namemethyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(NC2CC2)cc1F
InChIInChI=1S/C11H13FN2O2/c1-16-11(15)7-4-9(13)10(5-8(7)12)14-6-2-3-6/h4-6,14H,2-3,13H2,1H3
InChIKeyUGZGRPURUAPNEC-UHFFFAOYSA-N
XLogP1.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856
methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
CID 79730467
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43731418
methyl 4-fluoro-2-[(4-propan-2-ylcyclohexyl)amino]benzoate
CID 63446386
methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate
CID 167021138
methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate
CID 106593918
methyl 2-(cyclopropylamino)benzoate
CID 83697867
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
CID 162118777

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate?
The IUPAC name of methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate (CID 164554287) is methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate?
The canonical SMILES for methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate is COC(=O)c1cc(N)c(NC2CC2)cc1F.
What is the InChIKey of methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate?
The InChIKey is UGZGRPURUAPNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-16-11(15)7-4-9(13)10(5-8(7)12)14-6-2-3-6/h4-6,14H,2-3,13H2,1H3.
What are the key properties of methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate?
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate has a molecular weight of 224.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate is sourced from PubChem (CID 164554287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).