3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid

C13H16BrNO2 — CID 43635224

IUPAC3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid
SMILESO=C(O)CCNC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C13H16BrNO2/c14-11-3-1-2-9(6-11)10-7-12(8-10)15-5-4-13(16)17/h1-3,6,10,12,15H,4-5,7-8H2,(H,16,17)
InChIKeyJBSVGEFYATXYAA-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.76
Rot. Bonds5

About 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid

3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid (PubChem CID 43635224) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid
PubChem CID43635224
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid
SMILESO=C(O)CCNC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C13H16BrNO2/c14-11-3-1-2-9(6-11)10-7-12(8-10)15-5-4-13(16)17/h1-3,6,10,12,15H,4-5,7-8H2,(H,16,17)
InChIKeyJBSVGEFYATXYAA-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[3-(3-bromophenyl)cyclobutyl]amino]ethyl]acetamide
CID 43634641
3-[[3-(3-bromophenyl)cyclobutyl]amino]-N-butan-2-ylpropanamide
CID 61021329
4-[[3-(3-bromophenyl)cyclobutyl]amino]butan-1-ol
CID 106840971
ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate
CID 64580836
4-[[3-(3-chlorophenyl)cyclobutyl]amino]butanoic acid
CID 60782735
2-[[3-(3-bromophenyl)cyclobutyl]amino]-N-tert-butylacetamide
CID 115355958
3-[[3-(3-bromophenyl)cyclobutyl]amino]-2,2-dimethylpropanamide
CID 106704288
2-[[3-(3-bromophenyl)cyclobutyl]amino]-N-ethyl-N-methylacetamide
CID 106704308
3-(3-bromophenyl)-N-prop-2-enylcyclobutan-1-amine
CID 43632521
3-[[3-(3-bromophenyl)cyclobutyl]amino]-1,1-difluoropropan-2-ol
CID 106704265
3-(3-bromophenyl)-N-(3-propan-2-yloxypropyl)cyclobutan-1-amine
CID 43634794
2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122042438

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid (CID 43635224) is 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid is O=C(O)CCNC1CC(c2cccc(Br)c2)C1.
What is the InChIKey of 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid?
The InChIKey is JBSVGEFYATXYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-3-1-2-9(6-11)10-7-12(8-10)15-5-4-13(16)17/h1-3,6,10,12,15H,4-5,7-8H2,(H,16,17).
What are the key properties of 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid?
3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid has a molecular weight of 298.18 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid is sourced from PubChem (CID 43635224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).