[1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

C16H17BrN2O3 — CID 17476512

IUPAC[1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCC(OC(=O)c1cc(Br)c[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H17BrN2O3/c1-2-14(22-16(21)13-8-12(17)10-18-13)15(20)19-9-11-6-4-3-5-7-11/h3-8,10,14,18H,2,9H2,1H3,(H,19,20)
InChIKeyVCWDTAVQVKPIEC-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.03
Rot. Bonds6

About [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

[1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 17476512) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID17476512
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name[1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCC(OC(=O)c1cc(Br)c[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H17BrN2O3/c1-2-14(22-16(21)13-8-12(17)10-18-13)15(20)19-9-11-6-4-3-5-7-11/h3-8,10,14,18H,2,9H2,1H3,(H,19,20)
InChIKeyVCWDTAVQVKPIEC-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (CID 17476512) is [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is CCC(OC(=O)c1cc(Br)c[nH]1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is VCWDTAVQVKPIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-2-14(22-16(21)13-8-12(17)10-18-13)15(20)19-9-11-6-4-3-5-7-11/h3-8,10,14,18H,2,9H2,1H3,(H,19,20).
What are the key properties of [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
[1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17476512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).