2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

C13H21BrN2O3 — CID 114328107

IUPAC2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCCC1C(=O)N1CCOCC1
InChIInChI=1S/C13H21BrN2O3/c1-13(2,14)12(18)16-5-3-4-10(16)11(17)15-6-8-19-9-7-15/h10H,3-9H2,1-2H3
InChIKeyPDYLFEJOOPMRKN-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.01
Rot. Bonds2

About 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 114328107) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID114328107
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Name2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCCC1C(=O)N1CCOCC1
InChIInChI=1S/C13H21BrN2O3/c1-13(2,14)12(18)16-5-3-4-10(16)11(17)15-6-8-19-9-7-15/h10H,3-9H2,1-2H3
InChIKeyPDYLFEJOOPMRKN-UHFFFAOYSA-N
XLogP1.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,2-dimethyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 115426376
3-methyl-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 110285986
3-amino-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 62670176
[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 60707747
3-(4-fluorophenyl)-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71862195
(E)-3-(4-chlorophenyl)-2-methyl-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110305915
[1-(1-aminocyclopentanecarbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 60939117
[1-[1-(aminomethyl)cyclobutanecarbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 115447990
(E)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305890
1-[2-[2-(hydroxymethyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 81197204
(2R)-2-amino-4-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]pentan-1-one
CID 104903033
5-chloro-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]pentan-1-one
CID 60954153

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 114328107) is 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is CC(C)(Br)C(=O)N1CCCC1C(=O)N1CCOCC1.
What is the InChIKey of 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PDYLFEJOOPMRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3/c1-13(2,14)12(18)16-5-3-4-10(16)11(17)15-6-8-19-9-7-15/h10H,3-9H2,1-2H3.
What are the key properties of 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 333.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 114328107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).