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

C14H23NO5S — CID 19386784

IUPACprop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(=O)OC(C)(C)C)CC1CO
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
InChIKeyQBAHNAGORMZXFQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.41
Rot. Bonds4

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

prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 19386784) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID19386784
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Nameprop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(=O)OC(C)(C)C)CC1CO
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
InChIKeyQBAHNAGORMZXFQ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (CID 19386784) is prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(SC(=O)OC(C)(C)C)CC1CO.
What is the InChIKey of prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is QBAHNAGORMZXFQ-UHFFFAOYSA-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.
What are the key properties of prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
prop-2-enyl 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 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19386784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).