benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate

C21H31N2O3+ — CID 7101387

IUPACbenzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C[NH+](C/C=C/[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C21H30N2O3/c1-17-14-22(15-18(2)26-17)12-6-10-20-11-7-13-23(20)21(24)25-16-19-8-4-3-5-9-19/h3-6,8-10,17-18,20H,7,11-16H2,1-2H3/p+1/b10-6+/t17-,18+,20-/m1/s1
InChIKeyNRNDWLWGGKQKAO-FZSWNZPRSA-O
MW359.49 g/mol
LogP2.04
Rot. Bonds5

About benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 7101387) has the molecular formula C21H31N2O3+ and a molecular weight of 359.49 g/mol. Its IUPAC name is benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID7101387
Molecular FormulaC21H31N2O3+
Molecular Weight359.49 g/mol
Exact Mass359.23
IUPAC Namebenzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C[NH+](C/C=C/[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C21H30N2O3/c1-17-14-22(15-18(2)26-17)12-6-10-20-11-7-13-23(20)21(24)25-16-19-8-4-3-5-9-19/h3-6,8-10,17-18,20H,7,11-16H2,1-2H3/p+1/b10-6+/t17-,18+,20-/m1/s1
InChIKeyNRNDWLWGGKQKAO-FZSWNZPRSA-O
XLogP2.04
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate
CID 7101385
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 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-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl 2,6-dimethyl-1,3-oxazinane-3-carboxylate
CID 156517654

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate (CID 7101387) is benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate is C[C@@H]1C[NH+](C/C=C/[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is NRNDWLWGGKQKAO-FZSWNZPRSA-O. The full InChI is InChI=1S/C21H30N2O3/c1-17-14-22(15-18(2)26-17)12-6-10-20-11-7-13-23(20)21(24)25-16-19-8-4-3-5-9-19/h3-6,8-10,17-18,20H,7,11-16H2,1-2H3/p+1/b10-6+/t17-,18+,20-/m1/s1.
What are the key properties of benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 7101387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).