[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

C16H17BrN2O3 — CID 8549314

IUPAC[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1ccc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O3/c1-2-13(11-5-7-12(17)8-6-11)19-15(20)10-22-16(21)14-4-3-9-18-14/h3-9,13,18H,2,10H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyLFMCLEOQHPSFHY-CYBMUJFWSA-N
MW365.23 g/mol
LogP3.20
Rot. Bonds6

About [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8549314) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8549314
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1ccc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O3/c1-2-13(11-5-7-12(17)8-6-11)19-15(20)10-22-16(21)14-4-3-9-18-14/h3-9,13,18H,2,10H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyLFMCLEOQHPSFHY-CYBMUJFWSA-N
XLogP3.20
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4041504
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-bromophenyl)acetate
CID 4378580
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromopyridine-3-carboxylate
CID 8113656
[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 9467964
[2-Oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate
CID 2366016
Methyl 4-{[(4-bromophenyl)methyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 20938609
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate
CID 5034039
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386296
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 32496872

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8549314) is [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is CC[C@@H](NC(=O)COC(=O)c1ccc[nH]1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is LFMCLEOQHPSFHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-2-13(11-5-7-12(17)8-6-11)19-15(20)10-22-16(21)14-4-3-9-18-14/h3-9,13,18H,2,10H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8549314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).