benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate

C19H27NO2 — CID 102467264

IUPACbenzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
SMILESCCCCC/C=C/C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO2/c1-2-3-4-5-9-13-18-14-10-15-20(18)19(21)22-16-17-11-7-6-8-12-17/h6-9,11-13,18H,2-5,10,14-16H2,1H3/b13-9+
InChIKeyVVIAJWWMHGFOLU-UKTHLTGXSA-N
MW301.43 g/mol
LogP4.92
Rot. Bonds7

About benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate

benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 102467264) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
PubChem CID102467264
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Namebenzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
SMILESCCCCC/C=C/C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO2/c1-2-3-4-5-9-13-18-14-10-15-20(18)19(21)22-16-17-11-7-6-8-12-17/h6-9,11-13,18H,2-5,10,14-16H2,1H3/b13-9+
InChIKeyVVIAJWWMHGFOLU-UKTHLTGXSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.92
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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Related Compounds

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CID 7102093
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CID 12046407
benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 57325719
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
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CID 85295886
benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate
CID 7101387
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
CID 139725156
benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate
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benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate
CID 22301802
benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate
CID 11012572
benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate
CID 10642227
benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate
CID 11002835

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate (CID 102467264) is benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate is CCCCC/C=C/C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is VVIAJWWMHGFOLU-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H27NO2/c1-2-3-4-5-9-13-18-14-10-15-20(18)19(21)22-16-17-11-7-6-8-12-17/h6-9,11-13,18H,2-5,10,14-16H2,1H3/b13-9+.
What are the key properties of benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate?
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102467264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).