benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate

C17H19NO4 — CID 122226141

IUPACbenzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate
SMILESC=CC(=O)O[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]1C=C
InChIInChI=1S/C17H19NO4/c1-3-14-15(22-16(19)4-2)10-11-18(14)17(20)21-12-13-8-6-5-7-9-13/h3-9,14-15H,1-2,10-12H2/t14-,15-/m0/s1
InChIKeyGWIFOWMUOZDLCB-GJZGRUSLSA-N
MW301.34 g/mol
LogP2.68
Rot. Bonds5

About benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate

benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate (PubChem CID 122226141) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate
PubChem CID122226141
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namebenzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate
SMILESC=CC(=O)O[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]1C=C
InChIInChI=1S/C17H19NO4/c1-3-14-15(22-16(19)4-2)10-11-18(14)17(20)21-12-13-8-6-5-7-9-13/h3-9,14-15H,1-2,10-12H2/t14-,15-/m0/s1
InChIKeyGWIFOWMUOZDLCB-GJZGRUSLSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R,3R)-3-hydroxy-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 15399715
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate
CID 88581482
benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 54578974
(2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid
CID 140994860
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762
benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 102526085
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate (CID 122226141) is benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate is C=CC(=O)O[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]1C=C.
What is the InChIKey of benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate?
The InChIKey is GWIFOWMUOZDLCB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-14-15(22-16(19)4-2)10-11-18(14)17(20)21-12-13-8-6-5-7-9-13/h3-9,14-15H,1-2,10-12H2/t14-,15-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate?
benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 122226141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).