(2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate

C11H13BrN2O4 — CID 18203618

IUPAC(2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N1CCOCC1)c1cc(Br)c[nH]1
InChIInChI=1S/C11H13BrN2O4/c12-8-5-9(13-6-8)11(16)18-7-10(15)14-1-3-17-4-2-14/h5-6,13H,1-4,7H2
InChIKeyNQKHYYXOIDPBTM-UHFFFAOYSA-N
MW317.14 g/mol
LogP0.79
Rot. Bonds3

About (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate

(2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203618) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203618
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N1CCOCC1)c1cc(Br)c[nH]1
InChIInChI=1S/C11H13BrN2O4/c12-8-5-9(13-6-8)11(16)18-7-10(15)14-1-3-17-4-2-14/h5-6,13H,1-4,7H2
InChIKeyNQKHYYXOIDPBTM-UHFFFAOYSA-N
XLogP0.79
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Pyridinium, 1-[2-[[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy]ethyl]-3-carboxy-, inner salt
CID 10472336
Damipipecolin
CID 16742594
Ethyl 4-bromopyrrole-2-carboxylate
CID 5324607
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2394739
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 4305964
N-Methylmanzacidin C
CID 10937223
Damituricin
CID 23653240
Methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 2763594
methyl 3-bromo-1H-pyrrole-2-carboxylate
CID 44189804
[2-(2-Methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2485089
1-tert-Butyl 2-methyl 4-bromo-1H-pyrrole-1,2-dicarboxylate
CID 11722547

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate (CID 18203618) is (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate is O=C(OCC(=O)N1CCOCC1)c1cc(Br)c[nH]1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is NQKHYYXOIDPBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-8-5-9(13-6-8)11(16)18-7-10(15)14-1-3-17-4-2-14/h5-6,13H,1-4,7H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate?
(2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 317.14 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).