ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate

C13H16BrNO3 — CID 60739512

IUPACethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-2-18-13(17)7-6-12(16)15-9-10-4-3-5-11(14)8-10/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyGSHKBMABYRAMPI-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.41
Rot. Bonds6

About ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate

ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate (PubChem CID 60739512) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
PubChem CID60739512
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-2-18-13(17)7-6-12(16)15-9-10-4-3-5-11(14)8-10/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyGSHKBMABYRAMPI-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
N-[(3-bromophenyl)methyl]-4-hydroxypentanamide
CID 79192945
ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate
CID 51121587
ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
CID 110480910
N-[(3-bromophenyl)methyl]-5-hydroxypentanamide
CID 79209822
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide
CID 52570793
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
5-[(3-bromophenyl)methylamino]-5-oxopentanoate
CID 7330207
3-amino-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 64678020
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate (CID 60739512) is ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1cccc(Br)c1.
What is the InChIKey of ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate?
The InChIKey is GSHKBMABYRAMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-2-18-13(17)7-6-12(16)15-9-10-4-3-5-11(14)8-10/h3-5,8H,2,6-7,9H2,1H3,(H,15,16).
What are the key properties of ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate?
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate has a molecular weight of 314.18 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 60739512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).