3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid

C12H14FNO5 — CID 170830326

IUPAC3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cccc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO5/c1-6(15)14-5-9(16)11(17)7-3-2-4-8(10(7)13)12(18)19/h2-4,9,11,16-17H,5H2,1H3,(H,14,15)(H,18,19)
InChIKeyNSDODKZVIXMNDP-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.05
Rot. Bonds5

About 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid

3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid (PubChem CID 170830326) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
PubChem CID170830326
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cccc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO5/c1-6(15)14-5-9(16)11(17)7-3-2-4-8(10(7)13)12(18)19/h2-4,9,11,16-17H,5H2,1H3,(H,14,15)(H,18,19)
InChIKeyNSDODKZVIXMNDP-UHFFFAOYSA-N
XLogP0.05
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate
CID 170830610
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
N-[3-(2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829633
3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
CID 170830322
3-(3-acetamido-1,2-dihydroxypropyl)-2-methoxybenzoic acid
CID 170830664
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171899442
5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid
CID 170830723
N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]acetamide
CID 170829588
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170830367
4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170830634

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid (CID 170830326) is 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid is CC(=O)NCC(O)C(O)c1cccc(C(=O)O)c1F.
What is the InChIKey of 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The InChIKey is NSDODKZVIXMNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-6(15)14-5-9(16)11(17)7-3-2-4-8(10(7)13)12(18)19/h2-4,9,11,16-17H,5H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid has a molecular weight of 271.24 g/mol, XLogP of 0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid is sourced from PubChem (CID 170830326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).