1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid

C14H16BrNO4 — CID 115450040

IUPAC1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCOc1cccc(Br)c1)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H16BrNO4/c15-10-2-1-3-11(8-10)20-7-4-12(17)16-9-14(5-6-14)13(18)19/h1-3,8H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyBQFBLLHQAIPKTR-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.20
Rot. Bonds7

About 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450040) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450040
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCOc1cccc(Br)c1)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H16BrNO4/c15-10-2-1-3-11(8-10)20-7-4-12(17)16-9-14(5-6-14)13(18)19/h1-3,8H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyBQFBLLHQAIPKTR-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenoxy)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
CID 114750853
1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449683
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
3-(3-bromophenoxy)-N-(3-fluorophenyl)propanamide
CID 26579539
3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621
4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120541660
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
CID 78910189
N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119746365
3-(3-bromophenoxy)-N-(3-fluoro-4-methylphenyl)propanamide
CID 26710610

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115450040) is 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(CCOc1cccc(Br)c1)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BQFBLLHQAIPKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-10-2-1-3-11(8-10)20-7-4-12(17)16-9-14(5-6-14)13(18)19/h1-3,8H,4-7,9H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).