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

C12H14ClNO4 — CID 117431954

IUPAC3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(OC2COC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c13-9-3-7(10(14)4-12(15)16)1-2-11(9)18-8-5-17-6-8/h1-3,8,10H,4-6,14H2,(H,15,16)
InChIKeyCCZQEQFNCWGISQ-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.59
Rot. Bonds5

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

3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid (PubChem CID 117431954) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
PubChem CID117431954
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(OC2COC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c13-9-3-7(10(14)4-12(15)16)1-2-11(9)18-8-5-17-6-8/h1-3,8,10H,4-6,14H2,(H,15,16)
InChIKeyCCZQEQFNCWGISQ-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
CID 117427330
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117431915
benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate
CID 118058127
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
CID 117429756
3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one
CID 115005377
benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 118058510
3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid
CID 117432355
3-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 22022327
2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid
CID 117437097
6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282615

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid (CID 117431954) is 3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid is NC(CC(=O)O)c1ccc(OC2COC2)c(Cl)c1.
What is the InChIKey of 3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid?
The InChIKey is CCZQEQFNCWGISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-9-3-7(10(14)4-12(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 3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid?
3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117431954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).