methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate

C12H16FNO3 — CID 90088035

IUPACmethyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](OC)[C@H](N)CF)cc1
InChIInChI=1S/C12H16FNO3/c1-16-11(10(14)7-13)8-3-5-9(6-4-8)12(15)17-2/h3-6,10-11H,7,14H2,1-2H3/t10-,11-/m1/s1
InChIKeyNXOYJJUCVNDRHD-GHMZBOCLSA-N
MW241.26 g/mol
LogP1.46
Rot. Bonds5

About methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate

methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate (PubChem CID 90088035) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate
PubChem CID90088035
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Namemethyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](OC)[C@H](N)CF)cc1
InChIInChI=1S/C12H16FNO3/c1-16-11(10(14)7-13)8-3-5-9(6-4-8)12(15)17-2/h3-6,10-11H,7,14H2,1-2H3/t10-,11-/m1/s1
InChIKeyNXOYJJUCVNDRHD-GHMZBOCLSA-N
XLogP1.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate?
The IUPAC name of methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate (CID 90088035) is methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate?
The canonical SMILES for methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate is COC(=O)c1ccc([C@@H](OC)[C@H](N)CF)cc1.
What is the InChIKey of methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate?
The InChIKey is NXOYJJUCVNDRHD-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-16-11(10(14)7-13)8-3-5-9(6-4-8)12(15)17-2/h3-6,10-11H,7,14H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate?
methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate has a molecular weight of 241.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoate is sourced from PubChem (CID 90088035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).