methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate

C10H15NO3 — CID 42639715

IUPACmethyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate
SMILESC=C(C)[C@H]1CNC(=O)[C@H]1CC(=O)OC
InChIInChI=1S/C10H15NO3/c1-6(2)8-5-11-10(13)7(8)4-9(12)14-3/h7-8H,1,4-5H2,2-3H3,(H,11,13)/t7-,8+/m0/s1
InChIKeyLBGRRYLMOFNKKE-JGVFFNPUSA-N
MW197.23 g/mol
LogP0.49
Rot. Bonds3

About methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate

methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate (PubChem CID 42639715) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate
PubChem CID42639715
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate
SMILESC=C(C)[C@H]1CNC(=O)[C@H]1CC(=O)OC
InChIInChI=1S/C10H15NO3/c1-6(2)8-5-11-10(13)7(8)4-9(12)14-3/h7-8H,1,4-5H2,2-3H3,(H,11,13)/t7-,8+/m0/s1
InChIKeyLBGRRYLMOFNKKE-JGVFFNPUSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
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 methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate (CID 42639715) is methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate is C=C(C)[C@H]1CNC(=O)[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate?
The InChIKey is LBGRRYLMOFNKKE-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(2)8-5-11-10(13)7(8)4-9(12)14-3/h7-8H,1,4-5H2,2-3H3,(H,11,13)/t7-,8+/m0/s1.
What are the key properties of methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate?
methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate has a molecular weight of 197.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 42639715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).