methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate

C13H16FNO5 — CID 170830610

IUPACmethyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CNC(C)=O)c1F
InChIInChI=1S/C13H16FNO5/c1-7(16)15-6-10(17)12(18)8-4-3-5-9(11(8)14)13(19)20-2/h3-5,10,12,17-18H,6H2,1-2H3,(H,15,16)
InChIKeyQTLLVSFOCHZJFJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP0.14
Rot. Bonds5

About methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate

methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate (PubChem CID 170830610) has the molecular formula C13H16FNO5 and a molecular weight of 285.27 g/mol. Its IUPAC name is methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate
PubChem CID170830610
Molecular FormulaC13H16FNO5
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CNC(C)=O)c1F
InChIInChI=1S/C13H16FNO5/c1-7(16)15-6-10(17)12(18)8-4-3-5-9(11(8)14)13(19)20-2/h3-5,10,12,17-18H,6H2,1-2H3,(H,15,16)
InChIKeyQTLLVSFOCHZJFJ-UHFFFAOYSA-N
XLogP0.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
N-[3-(2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829633
3-(3-acetamido-1,2-dihydroxypropyl)-2-methoxybenzoic acid
CID 170830664
3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
CID 170830322
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
CID 171883727
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]acetamide
CID 170829588
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834499
N-[3-(4-amino-2-fluoro-3-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830083
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
N-[3-(2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829935
1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate?
The IUPAC name of methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate (CID 170830610) is methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate?
The canonical SMILES for methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate is COC(=O)c1cccc(C(O)C(O)CNC(C)=O)c1F.
What is the InChIKey of methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate?
The InChIKey is QTLLVSFOCHZJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5/c1-7(16)15-6-10(17)12(18)8-4-3-5-9(11(8)14)13(19)20-2/h3-5,10,12,17-18H,6H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate?
methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate has a molecular weight of 285.27 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate is sourced from PubChem (CID 170830610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).