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'}

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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).