tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate

C14H24BrNO2 — CID 101202508

IUPACtert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=C(CCCBr)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24BrNO2/c1-11(7-5-9-15)12-8-6-10-16(12)13(17)18-14(2,3)4/h12H,1,5-10H2,2-4H3
InChIKeyNWKKIZPUBXIGER-UHFFFAOYSA-N
MW318.26 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate (PubChem CID 101202508) has the molecular formula C14H24BrNO2 and a molecular weight of 318.26 g/mol. Its IUPAC name is tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate
PubChem CID101202508
Molecular FormulaC14H24BrNO2
Molecular Weight318.26 g/mol
Exact Mass317.10
IUPAC Nametert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=C(CCCBr)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24BrNO2/c1-11(7-5-9-15)12-8-6-10-16(12)13(17)18-14(2,3)4/h12H,1,5-10H2,2-4H3
InChIKeyNWKKIZPUBXIGER-UHFFFAOYSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-but-1-en-2-ylpiperidine-1-carboxylate
CID 102537800
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate
CID 73010431
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
CID 162183794
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
CID 161425758
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate (CID 101202508) is tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate is C=C(CCCBr)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is NWKKIZPUBXIGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO2/c1-11(7-5-9-15)12-8-6-10-16(12)13(17)18-14(2,3)4/h12H,1,5-10H2,2-4H3.
What are the key properties of tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 318.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101202508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).