methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate

C14H18BrNO3 — CID 71970243

IUPACmethyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(C)Cc1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-10(9-11-5-3-4-6-12(11)15)16-13(17)7-8-14(18)19-2/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyQFQRMHCDAMPGEC-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.45
Rot. Bonds6

About methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate

methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate (PubChem CID 71970243) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate
PubChem CID71970243
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(C)Cc1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-10(9-11-5-3-4-6-12(11)15)16-13(17)7-8-14(18)19-2/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyQFQRMHCDAMPGEC-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate (CID 71970243) is methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(C)Cc1ccccc1Br.
What is the InChIKey of methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate?
The InChIKey is QFQRMHCDAMPGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10(9-11-5-3-4-6-12(11)15)16-13(17)7-8-14(18)19-2/h3-6,10H,7-9H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate?
methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate has a molecular weight of 328.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate is sourced from PubChem (CID 71970243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).