3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid

C13H16ClNO3 — CID 117427330

IUPAC3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(OC2CCC2)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c14-10-6-8(11(15)7-13(16)17)4-5-12(10)18-9-2-1-3-9/h4-6,9,11H,1-3,7,15H2,(H,16,17)
InChIKeyXPRQHXZYVOXISV-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.75
Rot. Bonds5

About 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid

3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid (PubChem CID 117427330) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
PubChem CID117427330
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(OC2CCC2)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c14-10-6-8(11(15)7-13(16)17)4-5-12(10)18-9-2-1-3-9/h4-6,9,11H,1-3,7,15H2,(H,16,17)
InChIKeyXPRQHXZYVOXISV-UHFFFAOYSA-N
XLogP2.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 117431954
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3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
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(3R)-3-amino-3-(4-cyclopentyloxyphenyl)propanoic acid
CID 1382002
(1S)-1-(3-chloro-4-cyclopentyloxyphenyl)ethanamine
CID 78937707
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid
CID 117432355
3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493373
3-amino-3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
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3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
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CID 117483188

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid (CID 117427330) is 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid is NC(CC(=O)O)c1ccc(OC2CCC2)c(Cl)c1.
What is the InChIKey of 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid?
The InChIKey is XPRQHXZYVOXISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-10-6-8(11(15)7-13(16)17)4-5-12(10)18-9-2-1-3-9/h4-6,9,11H,1-3,7,15H2,(H,16,17).
What are the key properties of 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid?
3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid is sourced from PubChem (CID 117427330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).