1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid

C15H18BrNO4 — CID 115449683

IUPAC1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCCOc1ccc(Br)cc1)NCC1(C(=O)O)CC1
InChIInChI=1S/C15H18BrNO4/c16-11-3-5-12(6-4-11)21-9-1-2-13(18)17-10-15(7-8-15)14(19)20/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20)
InChIKeyRKVHUPQMWJJCGO-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.59
Rot. Bonds8

About 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449683) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449683
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCCOc1ccc(Br)cc1)NCC1(C(=O)O)CC1
InChIInChI=1S/C15H18BrNO4/c16-11-3-5-12(6-4-11)21-9-1-2-13(18)17-10-15(7-8-15)14(19)20/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20)
InChIKeyRKVHUPQMWJJCGO-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenoxy)-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 115668822
1-[[4-(4-fluorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544218
1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450040
3-(4-bromophenoxy)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 115362467
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
CID 120543312
1-[(4-methoxybutanoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115449369
3-(4-bromophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877589
4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide
CID 115636838
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011
1-[3-(4-bromophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43169472
4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
CID 83030063
4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120541660

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115449683) is 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(CCCOc1ccc(Br)cc1)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RKVHUPQMWJJCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-11-3-5-12(6-4-11)21-9-1-2-13(18)17-10-15(7-8-15)14(19)20/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).