methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate

C18H18BrNO4 — CID 7965082

IUPACmethyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccccc2Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-12(15-5-3-4-6-16(15)19)20-17(21)11-24-14-9-7-13(8-10-14)18(22)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyZEVWQVPKVGYJNN-LBPRGKRZSA-N
MW392.25 g/mol
LogP3.49
Rot. Bonds6

About methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate

methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate (PubChem CID 7965082) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate
PubChem CID7965082
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Namemethyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccccc2Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-12(15-5-3-4-6-16(15)19)20-17(21)11-24-14-9-7-13(8-10-14)18(22)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyZEVWQVPKVGYJNN-LBPRGKRZSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 16548375
2-(4-aminophenoxy)-N-[1-(2-bromophenyl)ethyl]acetamide
CID 61117701
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 8759784
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 9220031
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776785
N-[1-(2-bromophenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 16548373
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(3-methylphenoxy)acetamide
CID 8759816
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018188
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 9220109
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 9220108
N-[(1R)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenoxy)propanamide
CID 26004861
methyl 4-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7965600

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate (CID 7965082) is methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccccc2Br)cc1.
What is the InChIKey of methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate?
The InChIKey is ZEVWQVPKVGYJNN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-12(15-5-3-4-6-16(15)19)20-17(21)11-24-14-9-7-13(8-10-14)18(22)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate?
methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate has a molecular weight of 392.25 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 7965082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).