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

C16H17BrN2O3 — CID 17462693

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C16H17BrN2O3/c1-2-19(10-12-6-4-3-5-7-12)15(20)11-22-16(21)14-8-13(17)9-18-14/h3-9,18H,2,10-11H2,1H3
InChIKeyDACPBKBKOJBSHR-UHFFFAOYSA-N
MW365.23 g/mol
LogP2.98
Rot. Bonds6

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

[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 17462693) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID17462693
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C16H17BrN2O3/c1-2-19(10-12-6-4-3-5-7-12)15(20)11-22-16(21)14-8-13(17)9-18-14/h3-9,18H,2,10-11H2,1H3
InChIKeyDACPBKBKOJBSHR-UHFFFAOYSA-N
XLogP2.98
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 17462693) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is DACPBKBKOJBSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-2-19(10-12-6-4-3-5-7-12)15(20)11-22-16(21)14-8-13(17)9-18-14/h3-9,18H,2,10-11H2,1H3.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17462693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).