methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate

C9H14BrNO3 — CID 102784000

IUPACmethyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(C)C1C(=O)CBr
InChIInChI=1S/C9H14BrNO3/c1-6-3-4-11(9(13)14-2)8(6)7(12)5-10/h6,8H,3-5H2,1-2H3
InChIKeyGYNDNXYUMSYKAC-UHFFFAOYSA-N
MW264.12 g/mol
LogP1.43
Rot. Bonds2

About methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate

methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 102784000) has the molecular formula C9H14BrNO3 and a molecular weight of 264.12 g/mol. Its IUPAC name is methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID102784000
Molecular FormulaC9H14BrNO3
Molecular Weight264.12 g/mol
Exact Mass263.02
IUPAC Namemethyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(C)C1C(=O)CBr
InChIInChI=1S/C9H14BrNO3/c1-6-3-4-11(9(13)14-2)8(6)7(12)5-10/h6,8H,3-5H2,1-2H3
InChIKeyGYNDNXYUMSYKAC-UHFFFAOYSA-N
XLogP1.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 51.43
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

methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate
CID 107072731
diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155382155
tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate
CID 107072729
methyl 2-methoxyazetidine-1-carboxylate
CID 139914058
methyl 2,4-dimethylpiperidine-1-carboxylate
CID 115643665
methyl (2S,4R)-2,4-dimethylpiperidine-1-carboxylate
CID 145048176
ethane;methyl 4-methoxy-2-methylpiperidine-1-carboxylate
CID 164564582
2-ethyl-1-methoxycarbonylpyrrolidine-3-carboxylic acid
CID 83848056
methyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 143350904
methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate
CID 83846725
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate (CID 102784000) is methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate is COC(=O)N1CCC(C)C1C(=O)CBr.
What is the InChIKey of methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is GYNDNXYUMSYKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO3/c1-6-3-4-11(9(13)14-2)8(6)7(12)5-10/h6,8H,3-5H2,1-2H3.
What are the key properties of methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate?
methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 264.12 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 102784000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).