2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid

C12H14ClNO3 — CID 130407670

IUPAC2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(N)COC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7(11(15)16)8-2-3-9(10(13)4-8)12(14)5-17-6-12/h2-4,7H,5-6,14H2,1H3,(H,15,16)
InChIKeyVVJMWEKMUIJLGB-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.71
Rot. Bonds3

About 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid

2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid (PubChem CID 130407670) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid
PubChem CID130407670
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(N)COC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7(11(15)16)8-2-3-9(10(13)4-8)12(14)5-17-6-12/h2-4,7H,5-6,14H2,1H3,(H,15,16)
InChIKeyVVJMWEKMUIJLGB-UHFFFAOYSA-N
XLogP1.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
CID 84791168
2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
CID 12820634
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-chloro-3-(dimethylamino)phenyl]propanoic acid
CID 115113110
2-[3-chloro-4-(2,4-difluorophenyl)phenyl]propanoic acid
CID 21406779
2-(3-benzoyl-4-chlorophenyl)propanoic acid
CID 135074554
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
2-[4-(3-aminooxetan-3-yl)phenyl]-2-cyclopentylacetic acid
CID 130407751
2-(1,3-benzoxathiol-5-yl)propanoic acid
CID 117300420
2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
CID 174598240

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid?
The IUPAC name of 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid (CID 130407670) is 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid.
What is the SMILES notation for 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid?
The canonical SMILES for 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid is CC(C(=O)O)c1ccc(C2(N)COC2)c(Cl)c1.
What is the InChIKey of 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid?
The InChIKey is VVJMWEKMUIJLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(11(15)16)8-2-3-9(10(13)4-8)12(14)5-17-6-12/h2-4,7H,5-6,14H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid?
2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid has a molecular weight of 255.70 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid is sourced from PubChem (CID 130407670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).