2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid

C12H14ClNO4 — CID 117431915

IUPAC2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
SMILESNC(Cc1ccc(OC2COC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c13-9-3-7(4-10(14)12(15)16)1-2-11(9)18-8-5-17-6-8/h1-3,8,10H,4-6,14H2,(H,15,16)
InChIKeyLJIKLOJJJOSMLI-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.07
Rot. Bonds5

About 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid

2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid (PubChem CID 117431915) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
PubChem CID117431915
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
SMILESNC(Cc1ccc(OC2COC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c13-9-3-7(4-10(14)12(15)16)1-2-11(9)18-8-5-17-6-8/h1-3,8,10H,4-6,14H2,(H,15,16)
InChIKeyLJIKLOJJJOSMLI-UHFFFAOYSA-N
XLogP1.07
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117421344
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
CID 117429756
3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117431954
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393
3-[4-methoxy-3-(oxetan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117419672
3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one
CID 115005377
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 170879775
2-amino-3-[2-(oxolan-3-yloxy)phenyl]propanoic acid
CID 115005094
2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid
CID 163965464
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid (CID 117431915) is 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid is NC(Cc1ccc(OC2COC2)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid?
The InChIKey is LJIKLOJJJOSMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-9-3-7(4-10(14)12(15)16)1-2-11(9)18-8-5-17-6-8/h1-3,8,10H,4-6,14H2,(H,15,16).
What are the key properties of 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid?
2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117431915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).