2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid

C14H16BrNO3 — CID 119209516

IUPAC2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CC1c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-8(14(18)19)16(2)13(17)12-7-11(12)9-3-5-10(15)6-4-9/h3-6,8,11-12H,7H2,1-2H3,(H,18,19)
InChIKeySZMWVKSMFZJPBM-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.48
Rot. Bonds4

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

2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid (PubChem CID 119209516) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
PubChem CID119209516
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CC1c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-8(14(18)19)16(2)13(17)12-7-11(12)9-3-5-10(15)6-4-9/h3-6,8,11-12H,7H2,1-2H3,(H,18,19)
InChIKeySZMWVKSMFZJPBM-UHFFFAOYSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[methyl-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]propanoic acid
CID 99701873
2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 119209130
trans-(1R,2R)-2-(4-bromophenyl)-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 15141054
cis-(1R,2S)-2-(4-bromophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 95595198
2-[cyclopropyl-[2-(4-fluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119202970
trans-(1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxamide
CID 66795977
cis-(1R,2S)-2-(4-bromophenyl)-N-methyl-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 95299860
cis-(1R,2S)-2-(4-bromophenyl)-N-methylcyclopropane-1-carboxamide
CID 129348369
trans-(1R,2R)-2-(4-bromophenyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 52528149
2-(4-bromophenyl)-N-(1-methylsulfanylpropan-2-yl)cyclopropane-1-carboxamide
CID 75512145
methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate
CID 124819236
methyl (3S)-3-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate
CID 124819235

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid (CID 119209516) is 2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C1CC1c1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
The InChIKey is SZMWVKSMFZJPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8(14(18)19)16(2)13(17)12-7-11(12)9-3-5-10(15)6-4-9/h3-6,8,11-12H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119209516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).