benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate

C16H20N2O4 — CID 143050351

IUPACbenzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate
SMILES[H]/N=C(\OC=C)C(O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H20N2O4/c1-2-21-15(17)14(19)13-8-9-18(10-13)16(20)22-11-12-6-4-3-5-7-12/h2-7,13-14,17,19H,1,8-11H2/b17-15-
InChIKeyWPGHJNRJJFSIJV-ICFOKQHNSA-N
MW304.35 g/mol
LogP2.14
Rot. Bonds5

About benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate

benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate (PubChem CID 143050351) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate
PubChem CID143050351
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namebenzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate
SMILES[H]/N=C(\OC=C)C(O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H20N2O4/c1-2-21-15(17)14(19)13-8-9-18(10-13)16(20)22-11-12-6-4-3-5-7-12/h2-7,13-14,17,19H,1,8-11H2/b17-15-
InChIKeyWPGHJNRJJFSIJV-ICFOKQHNSA-N
XLogP2.14
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 143016187
benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 167720294
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-(1-amino-3-hydroxypropyl)piperidine-1-carboxylate
CID 71649005
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate (CID 143050351) is benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate is [H]/N=C(\OC=C)C(O)C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate?
The InChIKey is WPGHJNRJJFSIJV-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-21-15(17)14(19)13-8-9-18(10-13)16(20)22-11-12-6-4-3-5-7-12/h2-7,13-14,17,19H,1,8-11H2/b17-15-.
What are the key properties of benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate?
benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 143050351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).