3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid

C14H18ClNO3 — CID 117456082

IUPAC3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(C2CCOCC2)c(Cl)c1
InChIInChI=1S/C14H18ClNO3/c15-13-7-10(12(8-16)14(17)18)1-2-11(13)9-3-5-19-6-4-9/h1-2,7,9,12H,3-6,8,16H2,(H,17,18)
InChIKeySZALRYVYRCMATL-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.36
Rot. Bonds4

About 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid

3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid (PubChem CID 117456082) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid
PubChem CID117456082
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Name3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(C2CCOCC2)c(Cl)c1
InChIInChI=1S/C14H18ClNO3/c15-13-7-10(12(8-16)14(17)18)1-2-11(13)9-3-5-19-6-4-9/h1-2,7,9,12H,3-6,8,16H2,(H,17,18)
InChIKeySZALRYVYRCMATL-UHFFFAOYSA-N
XLogP2.36
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid
CID 117376394
3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117499250
3-amino-2-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117475989
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid
CID 79440566
2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
CID 117452709
3-amino-2-(3-cyclopentyl-4-methoxyphenyl)propanoic acid
CID 117412953
1-[3-chloro-4-(oxolan-3-yl)phenyl]ethanol
CID 117326037
3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117492610
3-chloro-4-(oxan-4-yl)benzaldehyde
CID 83839551
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
3-chloro-4-(oxolan-3-yl)phenol
CID 84668553

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid (CID 117456082) is 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid is NCC(C(=O)O)c1ccc(C2CCOCC2)c(Cl)c1.
What is the InChIKey of 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid?
The InChIKey is SZALRYVYRCMATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-13-7-10(12(8-16)14(17)18)1-2-11(13)9-3-5-19-6-4-9/h1-2,7,9,12H,3-6,8,16H2,(H,17,18).
What are the key properties of 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid?
3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid has a molecular weight of 283.76 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117456082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).