methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate

C12H14FNO2 — CID 117319477

IUPACmethyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C2(CN)CC2)c(F)c1
InChIInChI=1S/C12H14FNO2/c1-16-11(15)8-2-3-9(10(13)6-8)12(7-14)4-5-12/h2-3,6H,4-5,7,14H2,1H3
InChIKeyZCSDCNJISRSCLJ-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.60
Rot. Bonds3

About methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate

methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate (PubChem CID 117319477) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate
PubChem CID117319477
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namemethyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C2(CN)CC2)c(F)c1
InChIInChI=1S/C12H14FNO2/c1-16-11(15)8-2-3-9(10(13)6-8)12(7-14)4-5-12/h2-3,6H,4-5,7,14H2,1H3
InChIKeyZCSDCNJISRSCLJ-UHFFFAOYSA-N
XLogP1.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate
CID 117448080
methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
CID 117338392
2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate
CID 160772754
[1-(4-bromo-2-fluorophenyl)cyclopropyl]methanamine;hydrochloride
CID 75537413
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
CID 117440938
[1-(2-fluoro-4,5-dimethylphenyl)cyclopropyl]methanamine
CID 84772874
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate (CID 117319477) is methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate is COC(=O)c1ccc(C2(CN)CC2)c(F)c1.
What is the InChIKey of methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate?
The InChIKey is ZCSDCNJISRSCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-16-11(15)8-2-3-9(10(13)6-8)12(7-14)4-5-12/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate?
methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate has a molecular weight of 223.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate is sourced from PubChem (CID 117319477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).