3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid

C14H16FNO4 — CID 103555628

IUPAC3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid
SMILESCOC1(CC(=O)Nc2ccc(C(=O)O)cc2F)CCC1
InChIInChI=1S/C14H16FNO4/c1-20-14(5-2-6-14)8-12(17)16-11-4-3-9(13(18)19)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyBSMGKSWDBNBJHN-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.42
Rot. Bonds5

About 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid

3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid (PubChem CID 103555628) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid
PubChem CID103555628
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid
SMILESCOC1(CC(=O)Nc2ccc(C(=O)O)cc2F)CCC1
InChIInChI=1S/C14H16FNO4/c1-20-14(5-2-6-14)8-12(17)16-11-4-3-9(13(18)19)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyBSMGKSWDBNBJHN-UHFFFAOYSA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(1-methoxycyclobutyl)acetyl]amino]-3-methylbenzoic acid
CID 103555498
3-[[2-(1-methoxycyclobutyl)acetyl]amino]-4-methylbenzoic acid
CID 103555485
N-(3-fluoro-4-hydroxyphenyl)-2-(1-methoxycyclobutyl)acetamide
CID 103557015
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-(1-methoxycyclobutyl)acetamide
CID 103557462
3-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 63188229
N-(2-acetylphenyl)-2-(1-methoxycyclobutyl)acetamide
CID 103520067
2-methoxy-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid
CID 107208665
3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
CID 129372952
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid (CID 103555628) is 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid is COC1(CC(=O)Nc2ccc(C(=O)O)cc2F)CCC1.
What is the InChIKey of 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid?
The InChIKey is BSMGKSWDBNBJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-20-14(5-2-6-14)8-12(17)16-11-4-3-9(13(18)19)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid?
3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid has a molecular weight of 281.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 103555628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).