tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate

C12H22BrNO2 — CID 131021142

IUPACtert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
SMILESCCC1C(CBr)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22BrNO2/c1-5-10-9(8-13)6-7-14(10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyPMYLHRFSEJRDLD-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate

tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate (PubChem CID 131021142) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
PubChem CID131021142
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Nametert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
SMILESCCC1C(CBr)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22BrNO2/c1-5-10-9(8-13)6-7-14(10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyPMYLHRFSEJRDLD-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
2-[2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 83851665
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
tert-butyl (2R,3R)-3-(aminomethyl)-2-ethylazetidine-1-carboxylate
CID 163850757
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate
CID 169255149
tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate
CID 83851604
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl 2-(3-ethoxy-3-oxopropyl)-3-methylpyrrolidine-1-carboxylate
CID 86617953
tert-butyl 2-(2-aminoethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 83487199

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate (CID 131021142) is tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate is CCC1C(CBr)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate?
The InChIKey is PMYLHRFSEJRDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-5-10-9(8-13)6-7-14(10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate?
tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 292.22 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 131021142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).