[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C14H19BrN2O3 — CID 35486897

IUPAC[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H19BrN2O3/c1-9-4-3-5-10(2)17(9)13(18)8-20-14(19)12-6-11(15)7-16-12/h6-7,9-10,16H,3-5,8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDUDRQNRGUXIOOW-NXEZZACHSA-N
MW343.22 g/mol
LogP2.72
Rot. Bonds3

About [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 35486897) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID35486897
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H19BrN2O3/c1-9-4-3-5-10(2)17(9)13(18)8-20-14(19)12-6-11(15)7-16-12/h6-7,9-10,16H,3-5,8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDUDRQNRGUXIOOW-NXEZZACHSA-N
XLogP2.72
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

Ethyl 1H-pyrrole-2-carboxylate
CID 255670
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
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
Pyridine-2-carboxylic acid cyclohexylcarbamoylmethyl ester
CID 1088735
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2394739
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrole-2-carboxylate
CID 76331530
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4041504
N-Methylmanzacidin C
CID 10937223

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 35486897) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is DUDRQNRGUXIOOW-NXEZZACHSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9-4-3-5-10(2)17(9)13(18)8-20-14(19)12-6-11(15)7-16-12/h6-7,9-10,16H,3-5,8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 35486897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).