[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate

C18H17BrFNO3 — CID 8661190

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESC[C@H](NC(=O)COC(=O)Cc1ccccc1F)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrFNO3/c1-12(13-6-8-15(19)9-7-13)21-17(22)11-24-18(23)10-14-4-2-3-5-16(14)20/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyPVSCLWPHCWHCIO-LBPRGKRZSA-N
MW394.24 g/mol
LogP3.55
Rot. Bonds6

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate (PubChem CID 8661190) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
PubChem CID8661190
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESC[C@H](NC(=O)COC(=O)Cc1ccccc1F)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrFNO3/c1-12(13-6-8-15(19)9-7-13)21-17(22)11-24-18(23)10-14-4-2-3-5-16(14)20/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyPVSCLWPHCWHCIO-LBPRGKRZSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8578991
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798730
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661329
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718405
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2435833
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 7733439
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42981523
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426216
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753833

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate (CID 8661190) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate is C[C@H](NC(=O)COC(=O)Cc1ccccc1F)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The InChIKey is PVSCLWPHCWHCIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-12(13-6-8-15(19)9-7-13)21-17(22)11-24-18(23)10-14-4-2-3-5-16(14)20/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate has a molecular weight of 394.24 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 8661190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).