benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate

C19H27N2O3+ — CID 7101385

IUPACbenzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1/C=C/C[NH+]1CCOCC1
InChIInChI=1S/C19H26N2O3/c22-19(24-16-17-6-2-1-3-7-17)21-11-5-9-18(21)8-4-10-20-12-14-23-15-13-20/h1-4,6-8,18H,5,9-16H2/p+1/b8-4+/t18-/m0/s1
InChIKeyVHSRKAKCXUMQQR-PYJQOMOHSA-O
MW331.44 g/mol
LogP1.26
Rot. Bonds5

About benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 7101385) has the molecular formula C19H27N2O3+ and a molecular weight of 331.44 g/mol. Its IUPAC name is benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID7101385
Molecular FormulaC19H27N2O3+
Molecular Weight331.44 g/mol
Exact Mass331.20
IUPAC Namebenzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1/C=C/C[NH+]1CCOCC1
InChIInChI=1S/C19H26N2O3/c22-19(24-16-17-6-2-1-3-7-17)21-11-5-9-18(21)8-4-10-20-12-14-23-15-13-20/h1-4,6-8,18H,5,9-16H2/p+1/b8-4+/t18-/m0/s1
InChIKeyVHSRKAKCXUMQQR-PYJQOMOHSA-O
XLogP1.26
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-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

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-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 7102093
benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 12046407
benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 57325719
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
CID 85295886
benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate
CID 22301802
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
CID 139725156
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate (CID 7101385) is benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1/C=C/C[NH+]1CCOCC1.
What is the InChIKey of benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is VHSRKAKCXUMQQR-PYJQOMOHSA-O. The full InChI is InChI=1S/C19H26N2O3/c22-19(24-16-17-6-2-1-3-7-17)21-11-5-9-18(21)8-4-10-20-12-14-23-15-13-20/h1-4,6-8,18H,5,9-16H2/p+1/b8-4+/t18-/m0/s1.
What are the key properties of benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 7101385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).