methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate

C11H14FNO3 — CID 129322866

IUPACmethyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc([C@@](C)(N)CO)ccc1F
InChIInChI=1S/C11H14FNO3/c1-11(13,6-14)7-3-4-9(12)8(5-7)10(15)16-2/h3-5,14H,6,13H2,1-2H3/t11-/m0/s1
InChIKeyDLCNLHFCARCZET-NSHDSACASA-N
MW227.24 g/mol
LogP0.78
Rot. Bonds3

About methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate

methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate (PubChem CID 129322866) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate
PubChem CID129322866
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Namemethyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc([C@@](C)(N)CO)ccc1F
InChIInChI=1S/C11H14FNO3/c1-11(13,6-14)7-3-4-9(12)8(5-7)10(15)16-2/h3-5,14H,6,13H2,1-2H3/t11-/m0/s1
InChIKeyDLCNLHFCARCZET-NSHDSACASA-N
XLogP0.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate
CID 142811303
(2R)-2-amino-2-[4-fluoro-3-(hydroxymethyl)phenyl]propan-1-ol
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methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298
methyl 3-fluoro-2-hydroxy-5-(2-hydroxypropan-2-yl)benzoate
CID 117328495
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate
CID 112753858
methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate (CID 129322866) is methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate is COC(=O)c1cc([C@@](C)(N)CO)ccc1F.
What is the InChIKey of methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate?
The InChIKey is DLCNLHFCARCZET-NSHDSACASA-N. The full InChI is InChI=1S/C11H14FNO3/c1-11(13,6-14)7-3-4-9(12)8(5-7)10(15)16-2/h3-5,14H,6,13H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate?
methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate has a molecular weight of 227.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 129322866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).