methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate

C10H12FNO2 — CID 130699725

IUPACmethyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1[C@H](C)N
InChIInChI=1S/C10H12FNO2/c1-6(12)8-4-3-7(11)5-9(8)10(13)14-2/h3-6H,12H2,1-2H3/t6-/m0/s1
InChIKeyKLBKHLQRVRBVKC-LURJTMIESA-N
MW197.21 g/mol
LogP1.63
Rot. Bonds2

About methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate

methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate (PubChem CID 130699725) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
PubChem CID130699725
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Namemethyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1[C@H](C)N
InChIInChI=1S/C10H12FNO2/c1-6(12)8-4-3-7(11)5-9(8)10(13)14-2/h3-6H,12H2,1-2H3/t6-/m0/s1
InChIKeyKLBKHLQRVRBVKC-LURJTMIESA-N
XLogP1.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate
CID 174253205
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
methyl 4-amino-3-(2,4-difluorophenyl)pentanoate
CID 66096858
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 5-fluoro-2-nitrosobenzoate
CID 142433030
methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196610
methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate
CID 130002336
methyl 2-(4-fluoro-2-hydroxyphenyl)propanoate
CID 57447177
methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate
CID 112547272
methyl 2-but-3-en-2-yloxy-5-fluorobenzoate
CID 170553481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate (CID 130699725) is methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1[C@H](C)N.
What is the InChIKey of methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate?
The InChIKey is KLBKHLQRVRBVKC-LURJTMIESA-N. The full InChI is InChI=1S/C10H12FNO2/c1-6(12)8-4-3-7(11)5-9(8)10(13)14-2/h3-6H,12H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate?
methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate has a molecular weight of 197.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate is sourced from PubChem (CID 130699725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).