2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide

C14H23BrN2O3 — CID 59400519

IUPAC2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide
SMILESCC[C@@H](C(C)=O)N1CC(CCN(C)C(=O)CBr)CC1=O
InChIInChI=1S/C14H23BrN2O3/c1-4-12(10(2)18)17-9-11(7-13(17)19)5-6-16(3)14(20)8-15/h11-12H,4-9H2,1-3H3/t11?,12-/m0/s1
InChIKeyCPBWIRWXCJIOPO-KIYNQFGBSA-N
MW347.25 g/mol
LogP1.45
Rot. Bonds7

About 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide

2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide (PubChem CID 59400519) has the molecular formula C14H23BrN2O3 and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide
PubChem CID59400519
Molecular FormulaC14H23BrN2O3
Molecular Weight347.25 g/mol
Exact Mass346.09
IUPAC Name2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide
SMILESCC[C@@H](C(C)=O)N1CC(CCN(C)C(=O)CBr)CC1=O
InChIInChI=1S/C14H23BrN2O3/c1-4-12(10(2)18)17-9-11(7-13(17)19)5-6-16(3)14(20)8-15/h11-12H,4-9H2,1-3H3/t11?,12-/m0/s1
InChIKeyCPBWIRWXCJIOPO-KIYNQFGBSA-N
XLogP1.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide (CID 59400519) is 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide is CC[C@@H](C(C)=O)N1CC(CCN(C)C(=O)CBr)CC1=O.
What is the InChIKey of 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide?
The InChIKey is CPBWIRWXCJIOPO-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H23BrN2O3/c1-4-12(10(2)18)17-9-11(7-13(17)19)5-6-16(3)14(20)8-15/h11-12H,4-9H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide?
2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide has a molecular weight of 347.25 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 59400519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).