ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate

C12H16BrNO2 — CID 81382026

IUPACethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyCVHZHYOIAAANME-VIFPVBQESA-N
MW286.17 g/mol
LogP2.66
Rot. Bonds5

About ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate

ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate (PubChem CID 81382026) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
PubChem CID81382026
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyCVHZHYOIAAANME-VIFPVBQESA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
CID 103257333
2-[1-(3-bromophenyl)ethylamino]-N-ethylacetamide
CID 43566934
ethyl 2-(1-naphthalen-2-ylethylamino)acetate
CID 60680493
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]acetate
CID 54917644
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride
CID 172883091
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-N-(2-methylpropyl)acetamide
CID 81382464
ethyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetate
CID 81405022
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 113436572
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate (CID 81382026) is ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate is CCOC(=O)CN[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate?
The InChIKey is CVHZHYOIAAANME-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate?
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate has a molecular weight of 286.17 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate is sourced from PubChem (CID 81382026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).