prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

C14H23NO5S — CID 59048558

IUPACprop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C14H23NO5S/c1-5-6-19-12(17)15-8-11(7-10(15)9-16)21-13(18)20-14(2,3)4/h5,10-11,16H,1,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyQBAHNAGORMZXFQ-QWRGUYRKSA-N
MW317.41 g/mol
LogP2.41
Rot. Bonds4

About prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 59048558) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID59048558
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Nameprop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C14H23NO5S/c1-5-6-19-12(17)15-8-11(7-10(15)9-16)21-13(18)20-14(2,3)4/h5,10-11,16H,1,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyQBAHNAGORMZXFQ-QWRGUYRKSA-N
XLogP2.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (CID 59048558) is prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is QBAHNAGORMZXFQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-5-6-19-12(17)15-8-11(7-10(15)9-16)21-13(18)20-14(2,3)4/h5,10-11,16H,1,6-9H2,2-4H3/t10-,11-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59048558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).