1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid

C13H13BrClNO3 — CID 120688371

IUPAC1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(CCc1cc(Cl)ccc1Br)NC1(C(=O)O)CC1
InChIInChI=1S/C13H13BrClNO3/c14-10-3-2-9(15)7-8(10)1-4-11(17)16-13(5-6-13)12(18)19/h2-3,7H,1,4-6H2,(H,16,17)(H,18,19)
InChIKeyGEOVWSPWOGIGCI-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.77
Rot. Bonds5

About 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid

1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid (PubChem CID 120688371) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid
PubChem CID120688371
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(CCc1cc(Cl)ccc1Br)NC1(C(=O)O)CC1
InChIInChI=1S/C13H13BrClNO3/c14-10-3-2-9(15)7-8(10)1-4-11(17)16-13(5-6-13)12(18)19/h2-3,7H,1,4-6H2,(H,16,17)(H,18,19)
InChIKeyGEOVWSPWOGIGCI-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
CID 120687050
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid
CID 65452594
N-(1-amino-2-methylpropan-2-yl)-3-(2-bromo-5-chlorophenyl)propanamide
CID 119522730
N-(4-aminocyclohexyl)-3-(2-bromo-5-chlorophenyl)propanamide;hydrochloride
CID 119476172
3-(2,4-dichlorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115764583
3-(2-bromo-5-chlorophenyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119506421
4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291777
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
CID 120701937
N-(3-amino-2-methylpropyl)-3-(2-bromo-5-chlorophenyl)propanamide
CID 119995419
N-[2-(aminomethyl)cyclopentyl]-3-(2-bromo-5-chlorophenyl)propanamide
CID 119602349
N-(3-amino-2-methylpropyl)-3-(2-bromo-5-chlorophenyl)propanamide;hydrochloride
CID 119995418

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid (CID 120688371) is 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid is O=C(CCc1cc(Cl)ccc1Br)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is GEOVWSPWOGIGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c14-10-3-2-9(15)7-8(10)1-4-11(17)16-13(5-6-13)12(18)19/h2-3,7H,1,4-6H2,(H,16,17)(H,18,19).
What are the key properties of 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid?
1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 346.61 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120688371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).