3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid

C14H18FNO3 — CID 117421508

IUPAC3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid
SMILESNC(CC(=O)O)c1cc(F)ccc1OCC1CCC1
InChIInChI=1S/C14H18FNO3/c15-10-4-5-13(19-8-9-2-1-3-9)11(6-10)12(16)7-14(17)18/h4-6,9,12H,1-3,7-8,16H2,(H,17,18)
InChIKeyDZSGLQMPJUUIDY-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.48
Rot. Bonds6

About 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid

3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid (PubChem CID 117421508) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid
PubChem CID117421508
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid
SMILESNC(CC(=O)O)c1cc(F)ccc1OCC1CCC1
InChIInChI=1S/C14H18FNO3/c15-10-4-5-13(19-8-9-2-1-3-9)11(6-10)12(16)7-14(17)18/h4-6,9,12H,1-3,7-8,16H2,(H,17,18)
InChIKeyDZSGLQMPJUUIDY-UHFFFAOYSA-N
XLogP2.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(cyclobutylmethoxy)-5-fluorophenyl]-2-hydroxyacetic acid
CID 117388525
methyl 2-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2-hydroxyacetate
CID 117388561
2-[2-(cyclobutylmethoxy)-5-fluorophenyl]propan-2-ol
CID 84700745
1-[2-(cyclobutylmethoxy)-4-fluorophenyl]ethanol
CID 65459898
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
2-[2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117379136
(1S)-1-[2-(cyclobutylmethoxy)-5-methylphenyl]ethanamine
CID 79007144
3-[2-(cyclopropylmethoxy)-5-fluorophenyl]butan-1-amine
CID 117347326
2-(cyclopropylmethoxy)-4-fluorobenzamide
CID 70194943
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
2-[4-(cyclobutylmethoxy)-3-fluorophenyl]-2-hydroxyacetic acid
CID 117388527
S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822741

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid (CID 117421508) is 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid is NC(CC(=O)O)c1cc(F)ccc1OCC1CCC1.
What is the InChIKey of 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid?
The InChIKey is DZSGLQMPJUUIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-10-4-5-13(19-8-9-2-1-3-9)11(6-10)12(16)7-14(17)18/h4-6,9,12H,1-3,7-8,16H2,(H,17,18).
What are the key properties of 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid?
3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid is sourced from PubChem (CID 117421508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).