methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate

C11H14FNO2 — CID 171233380

IUPACmethyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](N)CCF)c1
InChIInChI=1S/C11H14FNO2/c1-15-11(14)9-4-2-3-8(7-9)10(13)5-6-12/h2-4,7,10H,5-6,13H2,1H3/t10-/m0/s1
InChIKeySYKBYPYQHLTJMT-JTQLQIEISA-N
MW211.24 g/mol
LogP1.83
Rot. Bonds4

About methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate

methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate (PubChem CID 171233380) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
PubChem CID171233380
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Namemethyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](N)CCF)c1
InChIInChI=1S/C11H14FNO2/c1-15-11(14)9-4-2-3-8(7-9)10(13)5-6-12/h2-4,7,10H,5-6,13H2,1H3/t10-/m0/s1
InChIKeySYKBYPYQHLTJMT-JTQLQIEISA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride
CID 171260170
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate?
The IUPAC name of methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate (CID 171233380) is methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate.
What is the SMILES notation for methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate?
The canonical SMILES for methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate is COC(=O)c1cccc([C@@H](N)CCF)c1.
What is the InChIKey of methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate?
The InChIKey is SYKBYPYQHLTJMT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14FNO2/c1-15-11(14)9-4-2-3-8(7-9)10(13)5-6-12/h2-4,7,10H,5-6,13H2,1H3/t10-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate?
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate has a molecular weight of 211.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate is sourced from PubChem (CID 171233380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).