[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C15H13BrN2O5 — CID 18203621

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13BrN2O5/c16-10-4-11(17-6-10)15(20)21-7-14(19)18-5-9-1-2-12-13(3-9)23-8-22-12/h1-4,6,17H,5,7-8H2,(H,18,19)
InChIKeyNXYRQEHGAYJRPO-UHFFFAOYSA-N
MW381.18 g/mol
LogP1.98
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203621) has the molecular formula C15H13BrN2O5 and a molecular weight of 381.18 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203621
Molecular FormulaC15H13BrN2O5
Molecular Weight381.18 g/mol
Exact Mass380.00
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13BrN2O5/c16-10-4-11(17-6-10)15(20)21-7-14(19)18-5-9-1-2-12-13(3-9)23-8-22-12/h1-4,6,17H,5,7-8H2,(H,18,19)
InChIKeyNXYRQEHGAYJRPO-UHFFFAOYSA-N
XLogP1.98
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837292
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651361
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518171

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203621) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is NXYRQEHGAYJRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5/c16-10-4-11(17-6-10)15(20)21-7-14(19)18-5-9-1-2-12-13(3-9)23-8-22-12/h1-4,6,17H,5,7-8H2,(H,18,19).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 381.18 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).