prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate

C13H20N2O3S — CID 57281358

IUPACprop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@@H]1CN1CCCC1=O
InChIInChI=1S/C13H20N2O3S/c1-2-6-18-13(17)15-9-11(19)7-10(15)8-14-5-3-4-12(14)16/h2,10-11,19H,1,3-9H2/t10-,11+/m1/s1
InChIKeyMPLIQQYWPRVCMC-MNOVXSKESA-N
MW284.38 g/mol
LogP1.30
Rot. Bonds4

About prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 57281358) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID57281358
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameprop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@@H]1CN1CCCC1=O
InChIInChI=1S/C13H20N2O3S/c1-2-6-18-13(17)15-9-11(19)7-10(15)8-14-5-3-4-12(14)16/h2,10-11,19H,1,3-9H2/t10-,11+/m1/s1
InChIKeyMPLIQQYWPRVCMC-MNOVXSKESA-N
XLogP1.30
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 57281358) is prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](S)C[C@@H]1CN1CCCC1=O.
What is the InChIKey of prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is MPLIQQYWPRVCMC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-6-18-13(17)15-9-11(19)7-10(15)8-14-5-3-4-12(14)16/h2,10-11,19H,1,3-9H2/t10-,11+/m1/s1.
What are the key properties of prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 57281358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).