2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone

C19H27NO3S — CID 124832356

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
SMILESCC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H27NO3S/c1-2-17(16-7-4-3-5-8-16)18-9-6-11-20(18)19(21)13-15-10-12-24(22,23)14-15/h3-5,7-8,15,17-18H,2,6,9-14H2,1H3/t15-,17-,18+/m1/s1
InChIKeyLOZLMLFMHFDBIO-NXHRZFHOSA-N
MW349.50 g/mol
LogP3.00
Rot. Bonds5

About 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone

2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone (PubChem CID 124832356) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
PubChem CID124832356
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
SMILESCC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H27NO3S/c1-2-17(16-7-4-3-5-8-16)18-9-6-11-20(18)19(21)13-15-10-12-24(22,23)14-15/h3-5,7-8,15,17-18H,2,6,9-14H2,1H3/t15-,17-,18+/m1/s1
InChIKeyLOZLMLFMHFDBIO-NXHRZFHOSA-N
XLogP3.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
CID 124832355
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
CID 94838289
N-[3-oxo-3-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propyl]acetamide
CID 95592185
3-(2-methoxyethoxy)-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95300829
4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one
CID 120590724
N-[4-oxo-4-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]butyl]benzamide
CID 95592208
3-(3,4-difluorophenyl)-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]propan-1-one
CID 56800411
1-[2-(1-phenylpropyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119757653
4-ethoxy-N-[2-oxo-2-[2-(1-phenylpropyl)pyrrolidin-1-yl]ethyl]benzamide
CID 56800435
[2-(1-phenylpropyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119308525
1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 56816745
(4-bromo-1H-pyrrol-2-yl)-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
CID 97025872

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone (CID 124832356) is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone is CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone?
The InChIKey is LOZLMLFMHFDBIO-NXHRZFHOSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-2-17(16-7-4-3-5-8-16)18-9-6-11-20(18)19(21)13-15-10-12-24(22,23)14-15/h3-5,7-8,15,17-18H,2,6,9-14H2,1H3/t15-,17-,18+/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone?
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone has a molecular weight of 349.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124832356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).