3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid

C18H22BrNO4 — CID 122146499

IUPAC3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1CC1c1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C18H22BrNO4/c19-13-3-1-2-12(10-13)15-11-16(15)18(23)20(7-4-17(21)22)14-5-8-24-9-6-14/h1-3,10,14-16H,4-9,11H2,(H,21,22)
InChIKeyXTKIUXAVIUROQQ-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.03
Rot. Bonds6

About 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid

3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 122146499) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID122146499
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1CC1c1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C18H22BrNO4/c19-13-3-1-2-12(10-13)15-11-16(15)18(23)20(7-4-17(21)22)14-5-8-24-9-6-14/h1-3,10,14-16H,4-9,11H2,(H,21,22)
InChIKeyXTKIUXAVIUROQQ-UHFFFAOYSA-N
XLogP3.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(3-fluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212400
3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702884
3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124702918
4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 119172658
3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702926
7-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227195
cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 97077018
N-(2-chloroethyl)-N-cyclobutyl-2-phenylcyclopropane-1-carboxamide
CID 102872552
3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 122146454
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666
N-cyclobutyl-N-(2-hydroxyethyl)-2-phenylcyclopropane-1-carboxamide
CID 102684551
3-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212251

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid (CID 122146499) is 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)C1CC1c1cccc(Br)c1)C1CCOCC1.
What is the InChIKey of 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is XTKIUXAVIUROQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c19-13-3-1-2-12(10-13)15-11-16(15)18(23)20(7-4-17(21)22)14-5-8-24-9-6-14/h1-3,10,14-16H,4-9,11H2,(H,21,22).
What are the key properties of 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 396.28 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).