benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate

C16H19NO3 — CID 53495121

IUPACbenzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@]1(C)CCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C16H19NO3/c1-3-9-16(2)10-11-17(14(16)18)15(19)20-12-13-7-5-4-6-8-13/h3-8H,1,9-12H2,2H3/t16-/m1/s1
InChIKeyLFIDNMTWPGQKGG-MRXNPFEDSA-N
MW273.33 g/mol
LogP3.14
Rot. Bonds4

About benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate

benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 53495121) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID53495121
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebenzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@]1(C)CCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C16H19NO3/c1-3-9-16(2)10-11-17(14(16)18)15(19)20-12-13-7-5-4-6-8-13/h3-8H,1,9-12H2,2H3/t16-/m1/s1
InChIKeyLFIDNMTWPGQKGG-MRXNPFEDSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate (CID 53495121) is benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@]1(C)CCN(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is LFIDNMTWPGQKGG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-9-16(2)10-11-17(14(16)18)15(19)20-12-13-7-5-4-6-8-13/h3-8H,1,9-12H2,2H3/t16-/m1/s1.
What are the key properties of benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 53495121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).