[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate

C13H20BrNO3 — CID 58339724

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate
SMILESC[C@H](OC(=O)C(Br)CC1CC1)C(=O)N1CCCC1
InChIInChI=1S/C13H20BrNO3/c1-9(12(16)15-6-2-3-7-15)18-13(17)11(14)8-10-4-5-10/h9-11H,2-8H2,1H3/t9-,11?/m0/s1
InChIKeyGZOHBBZZEYCXGA-FTNKSUMCSA-N
MW318.21 g/mol
LogP2.10
Rot. Bonds5

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate (PubChem CID 58339724) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate
PubChem CID58339724
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate
SMILESC[C@H](OC(=O)C(Br)CC1CC1)C(=O)N1CCCC1
InChIInChI=1S/C13H20BrNO3/c1-9(12(16)15-6-2-3-7-15)18-13(17)11(14)8-10-4-5-10/h9-11H,2-8H2,1H3/t9-,11?/m0/s1
InChIKeyGZOHBBZZEYCXGA-FTNKSUMCSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.10
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

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate
CID 86655157
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] acetate
CID 168848786
[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl] carbamate
CID 175284066
2-(3-aminocyclopentyl)oxy-1-(azepan-1-yl)propan-1-one
CID 79465466
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclohexyl-2-methylpropan-1-one;hydrochloride
CID 119519329
3-methyl-1-[4-(2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]butan-1-one
CID 138667582
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]cyclohexyl] N,N-diethylcarbamate
CID 143146345
ethyl 2-methyl-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 135193493
1-[4-(1-aminoethyl)piperidin-1-yl]-2-methoxypropan-1-one
CID 115737084
2-(aminomethyl)-3-cyclopentyl-1-pyrrolidin-1-ylpropan-1-one
CID 62314874
2-(2-aminocyclohexyl)oxy-1-pyrrolidin-1-ylpropan-1-one
CID 113395322

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate (CID 58339724) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate is C[C@H](OC(=O)C(Br)CC1CC1)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate?
The InChIKey is GZOHBBZZEYCXGA-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-9(12(16)15-6-2-3-7-15)18-13(17)11(14)8-10-4-5-10/h9-11H,2-8H2,1H3/t9-,11?/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate has a molecular weight of 318.21 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromo-3-cyclopropylpropanoate is sourced from PubChem (CID 58339724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).