(2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine

C10H20FNOS2 — CID 175613282

IUPAC(2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine
SMILESCN1CCC[C@H]1[C@H](CF)OC(C)(C)SS
InChIInChI=1S/C10H20FNOS2/c1-10(2,15-14)13-9(7-11)8-5-4-6-12(8)3/h8-9,14H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyQOBKBIRRPXDBDU-IUCAKERBSA-N
MW253.41 g/mol
LogP2.75
Rot. Bonds5

About (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine

(2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine (PubChem CID 175613282) has the molecular formula C10H20FNOS2 and a molecular weight of 253.41 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine
PubChem CID175613282
Molecular FormulaC10H20FNOS2
Molecular Weight253.41 g/mol
Exact Mass253.10
IUPAC Name(2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine
SMILESCN1CCC[C@H]1[C@H](CF)OC(C)(C)SS
InChIInChI=1S/C10H20FNOS2/c1-10(2,15-14)13-9(7-11)8-5-4-6-12(8)3/h8-9,14H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyQOBKBIRRPXDBDU-IUCAKERBSA-N
XLogP2.75
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine?
The IUPAC name of (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine (CID 175613282) is (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine is CN1CCC[C@H]1[C@H](CF)OC(C)(C)SS.
What is the InChIKey of (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine?
The InChIKey is QOBKBIRRPXDBDU-IUCAKERBSA-N. The full InChI is InChI=1S/C10H20FNOS2/c1-10(2,15-14)13-9(7-11)8-5-4-6-12(8)3/h8-9,14H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine?
(2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine has a molecular weight of 253.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-[2-(disulfanyl)propan-2-yloxy]-2-fluoroethyl]-1-methylpyrrolidine is sourced from PubChem (CID 175613282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).