[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate

C13H14BrNO3 — CID 47004055

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCC(OC(=O)c1ccccc1Br)C(=O)NC1CC1
InChIInChI=1S/C13H14BrNO3/c1-8(12(16)15-9-6-7-9)18-13(17)10-4-2-3-5-11(10)14/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyMEQZHLFVKBKEIJ-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.27
Rot. Bonds4

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate (PubChem CID 47004055) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
PubChem CID47004055
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCC(OC(=O)c1ccccc1Br)C(=O)NC1CC1
InChIInChI=1S/C13H14BrNO3/c1-8(12(16)15-9-6-7-9)18-13(17)10-4-2-3-5-11(10)14/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyMEQZHLFVKBKEIJ-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658606
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanylbenzoate
CID 7968747
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 9412570
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508641
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 3463336
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857036
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 24530551
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
CID 9016814

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate (CID 47004055) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate is CC(OC(=O)c1ccccc1Br)C(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate?
The InChIKey is MEQZHLFVKBKEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8(12(16)15-9-6-7-9)18-13(17)10-4-2-3-5-11(10)14/h2-5,8-9H,6-7H2,1H3,(H,15,16).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate has a molecular weight of 312.16 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 47004055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).