tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate

C12H20BrNO2 — CID 134856134

IUPACtert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C\CBr
InChIInChI=1S/C12H20BrNO2/c1-12(2,3)16-11(15)14-9-5-7-10(14)6-4-8-13/h4,6,10H,5,7-9H2,1-3H3/b6-4-
InChIKeyPNHXAQNCNSFGFG-XQRVVYSFSA-N
MW290.20 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 134856134) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID134856134
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Nametert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C\CBr
InChIInChI=1S/C12H20BrNO2/c1-12(2,3)16-11(15)14-9-5-7-10(14)6-4-8-13/h4,6,10H,5,7-9H2,1-3H3/b6-4-
InChIKeyPNHXAQNCNSFGFG-XQRVVYSFSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 53.34
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-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 3755290
2-Vinylpyrrolidine, N-BOC protected
CID 13905156
tert-Butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15837921
(2S)-N-tert-butoxycarbonyl-2-vinylpyrrolidine
CID 11084803
tert-Butyl (2R)-2-ethenylpyrrolidine-1-carboxylate
CID 12185972
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
tert-butyl 2-(bromomethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 154809637
tert-butyl (2S)-2-[(E)-2-bromo-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852395
(S)-t-butyl 2-(2,2-dibromovinyl)pyrrolidine-1-carboxylate
CID 14730281
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
tert-butyl (2S)-2-allylpyrrolidine-1-carboxylate
CID 15637736
tert-butyl (5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
CID 90048569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate (CID 134856134) is tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1/C=C\CBr.
What is the InChIKey of tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is PNHXAQNCNSFGFG-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H20BrNO2/c1-12(2,3)16-11(15)14-9-5-7-10(14)6-4-8-13/h4,6,10H,5,7-9H2,1-3H3/b6-4-.
What are the key properties of tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 290.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-3-bromoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134856134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).