[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C12H11BrFNO3 — CID 9387808

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1F)NC1CC1
InChIInChI=1S/C12H11BrFNO3/c13-7-1-4-9(10(14)5-7)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16)
InChIKeyVMBIYJQKRWHKLQ-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.02
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9387808) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9387808
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1F)NC1CC1
InChIInChI=1S/C12H11BrFNO3/c13-7-1-4-9(10(14)5-7)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16)
InChIKeyVMBIYJQKRWHKLQ-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887546
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
[2-(cyclopropylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570348
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803511
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
N-(4-aminocyclohexyl)-4-bromo-2-fluorobenzamide
CID 55062535
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 27981788
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803515
4-bromo-2-fluoro-N-(4-hydroxycyclohexyl)benzamide
CID 24694578

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9387808) is [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is O=C(COC(=O)c1ccc(Br)cc1F)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is VMBIYJQKRWHKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c13-7-1-4-9(10(14)5-7)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 316.13 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9387808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).