benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate

C13H15NO3 — CID 123915946

IUPACbenzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1CNC(C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C13H15NO3/c1-9-7-14-11(12(9)15)13(16)17-8-10-5-3-2-4-6-10/h2-6,11-12,14-15H,1,7-8H2
InChIKeyNWJFQEOYYKCIFB-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.62
Rot. Bonds3

About benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate

benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate (PubChem CID 123915946) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate
PubChem CID123915946
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namebenzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1CNC(C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C13H15NO3/c1-9-7-14-11(12(9)15)13(16)17-8-10-5-3-2-4-6-10/h2-6,11-12,14-15H,1,7-8H2
InChIKeyNWJFQEOYYKCIFB-UHFFFAOYSA-N
XLogP0.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
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dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 10660002
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
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benzyl 1,3-dioxole-2-carboxylate
CID 91151024
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
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dibenzyl thiolane-2,5-dicarboxylate
CID 14993194

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate?
The IUPAC name of benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate (CID 123915946) is benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate is C=C1CNC(C(=O)OCc2ccccc2)C1O.
What is the InChIKey of benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate?
The InChIKey is NWJFQEOYYKCIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-7-14-11(12(9)15)13(16)17-8-10-5-3-2-4-6-10/h2-6,11-12,14-15H,1,7-8H2.
What are the key properties of benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate?
benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 123915946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).