1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid

C13H14BrNO4 — CID 65451169

IUPAC1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C13H14BrNO4/c1-8(19-10-4-2-9(14)3-5-10)11(16)15-13(6-7-13)12(17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDQMPXGJVQRPGNX-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.95
Rot. Bonds5

About 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid

1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid (PubChem CID 65451169) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid
PubChem CID65451169
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C13H14BrNO4/c1-8(19-10-4-2-9(14)3-5-10)11(16)15-13(6-7-13)12(17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDQMPXGJVQRPGNX-UHFFFAOYSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxyphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81164171
2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid
CID 119214918
2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
CID 18837935
(2R)-N-benzhydryl-2-(4-bromophenoxy)propanamide
CID 7930955
1-[2-(3-fluorophenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158051
1-[2-(3-acetylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119113818
2-(4-bromophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433897
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
(2S)-2-(4-bromophenoxy)-N-cyanopropanamide
CID 164935402
(2R)-N-(4-acetamidophenyl)-2-(4-bromophenoxy)propanamide
CID 7731961
(2S)-2-(4-bromophenoxy)-N-(N-methoxy-C-methylcarbonimidoyl)propanamide
CID 164935392
methyl 1-[2-(4-methoxyphenoxy)propanoylamino]cyclohexane-1-carboxylate
CID 46515245

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid (CID 65451169) is 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid is CC(Oc1ccc(Br)cc1)C(=O)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is DQMPXGJVQRPGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-8(19-10-4-2-9(14)3-5-10)11(16)15-13(6-7-13)12(17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid?
1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 65451169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).