methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate

C13H18BrNO3 — CID 95980534

IUPACmethyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
SMILESCOCCN(C)[C@H](C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-15(8-9-17-2)12(13(16)18-3)10-4-6-11(14)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyGJZBOIGBWCEIJP-LBPRGKRZSA-N
MW316.20 g/mol
LogP2.24
Rot. Bonds6

About methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate

methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate (PubChem CID 95980534) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
PubChem CID95980534
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
SMILESCOCCN(C)[C@H](C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-15(8-9-17-2)12(13(16)18-3)10-4-6-11(14)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyGJZBOIGBWCEIJP-LBPRGKRZSA-N
XLogP2.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95276021
methyl (2R)-2-[(2-amino-2-oxoethyl)-methylamino]-2-(4-bromophenyl)acetate
CID 95771276
methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate
CID 95777231
methyl (2R)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate
CID 95777233
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95258293
1-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]ethanol
CID 110935898
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
2-[(2-methoxy-2-oxo-1-phenylethyl)-methylamino]acetic acid
CID 82345029
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
2-(4-bromophenyl)-2-[methoxy(methyl)amino]acetic acid
CID 11219545
2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid
CID 42954019

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate?
The IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate (CID 95980534) is methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate is COCCN(C)[C@H](C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate?
The InChIKey is GJZBOIGBWCEIJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-15(8-9-17-2)12(13(16)18-3)10-4-6-11(14)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate?
methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate has a molecular weight of 316.20 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate is sourced from PubChem (CID 95980534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).