4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid

C15H18BrNO3 — CID 119172658

IUPAC4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CC1c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-17(7-3-6-14(18)19)15(20)13-9-12(13)10-4-2-5-11(16)8-10/h2,4-5,8,12-13H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyVIJYWYJZFPPVDJ-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.88
Rot. Bonds6

About 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid

4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid (PubChem CID 119172658) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
PubChem CID119172658
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CC1c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-17(7-3-6-14(18)19)15(20)13-9-12(13)10-4-2-5-11(16)8-10/h2,4-5,8,12-13H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyVIJYWYJZFPPVDJ-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 122146499
7-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227195
4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 124687540
4-[[(1S,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 124687567
4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 99845719
tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate
CID 60619011
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666
2-N-(3-bromophenyl)-1-N-butyl-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109140203
cis-(1R,2S)-2-(3-bromophenyl)-N-[(2R)-2-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 95155854
methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95284135
3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 125132269
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid (CID 119172658) is 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)C1CC1c1cccc(Br)c1.
What is the InChIKey of 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The InChIKey is VIJYWYJZFPPVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-17(7-3-6-14(18)19)15(20)13-9-12(13)10-4-2-5-11(16)8-10/h2,4-5,8,12-13H,3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid has a molecular weight of 340.22 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 119172658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).