benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate

C17H21NO5 — CID 71512342

IUPACbenzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H](O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-22-16(20)10-9-15(19)14-8-5-11-18(14)17(21)23-12-13-6-3-2-4-7-13/h2-4,6-7,9-10,14-15,19H,5,8,11-12H2,1H3/b10-9+/t14-,15+/m0/s1
InChIKeyWYUOWXUCUGASLS-LWLVDVGCSA-N
MW319.36 g/mol
LogP1.88
Rot. Bonds5

About benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 71512342) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
PubChem CID71512342
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namebenzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H](O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-22-16(20)10-9-15(19)14-8-5-11-18(14)17(21)23-12-13-6-3-2-4-7-13/h2-4,6-7,9-10,14-15,19H,5,8,11-12H2,1H3/b10-9+/t14-,15+/m0/s1
InChIKeyWYUOWXUCUGASLS-LWLVDVGCSA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate (CID 71512342) is benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate is COC(=O)/C=C/[C@@H](O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is WYUOWXUCUGASLS-LWLVDVGCSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-16(20)10-9-15(19)14-8-5-11-18(14)17(21)23-12-13-6-3-2-4-7-13/h2-4,6-7,9-10,14-15,19H,5,8,11-12H2,1H3/b10-9+/t14-,15+/m0/s1.
What are the key properties of benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71512342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).