benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate

C18H21N3O2 — CID 22301802

IUPACbenzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1/C=C/Cn1ccnc1
InChIInChI=1S/C18H21N3O2/c22-18(23-14-16-6-2-1-3-7-16)21-12-5-9-17(21)8-4-11-20-13-10-19-15-20/h1-4,6-8,10,13,15,17H,5,9,11-12,14H2/b8-4+/t17-/m1/s1
InChIKeyBPNMUDGJWOZWLV-IOMDMTNGSA-N
MW311.38 g/mol
LogP3.24
Rot. Bonds5

About benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 22301802) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID22301802
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Namebenzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1/C=C/Cn1ccnc1
InChIInChI=1S/C18H21N3O2/c22-18(23-14-16-6-2-1-3-7-16)21-12-5-9-17(21)8-4-11-20-13-10-19-15-20/h1-4,6-8,10,13,15,17H,5,9,11-12,14H2/b8-4+/t17-/m1/s1
InChIKeyBPNMUDGJWOZWLV-IOMDMTNGSA-N
XLogP3.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
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benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
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benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate
CID 7101385
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CID 85295886
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CID 10925168
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CID 98007467
benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 15086212
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
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benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate (CID 22301802) is benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1/C=C/Cn1ccnc1.
What is the InChIKey of benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is BPNMUDGJWOZWLV-IOMDMTNGSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(23-14-16-6-2-1-3-7-16)21-12-5-9-17(21)8-4-11-20-13-10-19-15-20/h1-4,6-8,10,13,15,17H,5,9,11-12,14H2/b8-4+/t17-/m1/s1.
What are the key properties of benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22301802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).