tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate

C15H27NO2 — CID 12013714

IUPACtert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate
SMILESCCCC/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO2/c1-5-6-7-8-10-13-11-9-12-16(13)14(17)18-15(2,3)4/h8,10,13H,5-7,9,11-12H2,1-4H3/b10-8+
InChIKeyOFXWGDVBXJDMBA-CSKARUKUSA-N
MW253.39 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 12013714) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate
PubChem CID12013714
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nametert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate
SMILESCCCC/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO2/c1-5-6-7-8-10-13-11-9-12-16(13)14(17)18-15(2,3)4/h8,10,13H,5-7,9,11-12H2,1-4H3/b10-8+
InChIKeyOFXWGDVBXJDMBA-CSKARUKUSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 9-azabicyclo[4.2.1]non-3-ene-9-carboxylate
CID 73001265
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate
CID 122163681
Tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
CID 72990834
Tert-butyl 8-methyl-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
CID 73040298
tert-butyl (2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 11075145
tert-butyl (2S)-2-prop-1-en-2-ylpyrrolidine-1-carboxylate
CID 11275862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate (CID 12013714) is tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate is CCCC/C=C/C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is OFXWGDVBXJDMBA-CSKARUKUSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-6-7-8-10-13-11-9-12-16(13)14(17)18-15(2,3)4/h8,10,13H,5-7,9,11-12H2,1-4H3/b10-8+.
What are the key properties of tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 253.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 12013714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).