1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid

C13H14BrNO3 — CID 65450964

IUPAC1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)NC1(C(=O)O)CC1
InChIInChI=1S/C13H14BrNO3/c14-10-3-1-2-9(8-10)4-5-11(16)15-13(6-7-13)12(17)18/h1-3,8H,4-7H2,(H,15,16)(H,17,18)
InChIKeyGJRJNOZUAKNCHW-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.12
Rot. Bonds5

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

1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid (PubChem CID 65450964) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
PubChem CID65450964
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)NC1(C(=O)O)CC1
InChIInChI=1S/C13H14BrNO3/c14-10-3-1-2-9(8-10)4-5-11(16)15-13(6-7-13)12(17)18/h1-3,8H,4-7H2,(H,15,16)(H,17,18)
InChIKeyGJRJNOZUAKNCHW-UHFFFAOYSA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291429
N-[1-(aminomethyl)cyclopentyl]-3-(3-bromophenyl)propanamide;hydrochloride
CID 119566788
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919
3-(3-bromophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80717586
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120515051
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120512710
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid
CID 120538700
3-(3-bromophenyl)-N-[1-(hydroxymethyl)-3-methylcyclohexyl]propanamide
CID 62526163
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid (CID 65450964) is 1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid is O=C(CCc1cccc(Br)c1)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is GJRJNOZUAKNCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-3-1-2-9(8-10)4-5-11(16)15-13(6-7-13)12(17)18/h1-3,8H,4-7H2,(H,15,16)(H,17,18).
What are the key properties of 1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid?
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 65450964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).