[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C17H19BrN2O3 — CID 18203691

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C17H19BrN2O3/c1-12(2)20(10-13-6-4-3-5-7-13)16(21)11-23-17(22)15-8-14(18)9-19-15/h3-9,12,19H,10-11H2,1-2H3
InChIKeyLDVYVNRWDYRMHS-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.37
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203691) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203691
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C17H19BrN2O3/c1-12(2)20(10-13-6-4-3-5-7-13)16(21)11-23-17(22)15-8-14(18)9-19-15/h3-9,12,19H,10-11H2,1-2H3
InChIKeyLDVYVNRWDYRMHS-UHFFFAOYSA-N
XLogP3.37
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404716
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 2630730
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203756
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620401
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2483388
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7277099
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785504
[2-[benzyl(methyl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544093
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013484
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2419733

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203691) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is LDVYVNRWDYRMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-12(2)20(10-13-6-4-3-5-7-13)16(21)11-23-17(22)15-8-14(18)9-19-15/h3-9,12,19H,10-11H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 379.25 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).