(2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one

C15H23NO2S — CID 15550745

IUPAC(2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one
SMILESC=CC[C@@H]1SC(=O)C=C1N1CCC[C@H]1C(C)(C)OC
InChIInChI=1S/C15H23NO2S/c1-5-7-12-11(10-14(17)19-12)16-9-6-8-13(16)15(2,3)18-4/h5,10,12-13H,1,6-9H2,2-4H3/t12-,13-/m0/s1
InChIKeyOQQHUQJTFHEZMQ-STQMWFEESA-N
MW281.42 g/mol
LogP2.98
Rot. Bonds5

About (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one

(2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one (PubChem CID 15550745) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one.

Molecular Properties

Compound Name(2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one
PubChem CID15550745
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one
SMILESC=CC[C@@H]1SC(=O)C=C1N1CCC[C@H]1C(C)(C)OC
InChIInChI=1S/C15H23NO2S/c1-5-7-12-11(10-14(17)19-12)16-9-6-8-13(16)15(2,3)18-4/h5,10,12-13H,1,6-9H2,2-4H3/t12-,13-/m0/s1
InChIKeyOQQHUQJTFHEZMQ-STQMWFEESA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one?
The IUPAC name of (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one (CID 15550745) is (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one.
What is the SMILES notation for (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one?
The canonical SMILES for (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one is C=CC[C@@H]1SC(=O)C=C1N1CCC[C@H]1C(C)(C)OC.
What is the InChIKey of (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one?
The InChIKey is OQQHUQJTFHEZMQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H23NO2S/c1-5-7-12-11(10-14(17)19-12)16-9-6-8-13(16)15(2,3)18-4/h5,10,12-13H,1,6-9H2,2-4H3/t12-,13-/m0/s1.
What are the key properties of (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one?
(2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one has a molecular weight of 281.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-prop-2-enyl-2H-thiophen-5-one is sourced from PubChem (CID 15550745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).