(4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone

C16H21FN2O2S — CID 134373797

IUPAC(4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone
SMILESNC1(C(=O)N2CCC(Sc3ccc(F)cc3)C2)CCOCC1
InChIInChI=1S/C16H21FN2O2S/c17-12-1-3-13(4-2-12)22-14-5-8-19(11-14)15(20)16(18)6-9-21-10-7-16/h1-4,14H,5-11,18H2
InChIKeyBWHYXEXWZXPDMF-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.03
Rot. Bonds3

About (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone

(4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone (PubChem CID 134373797) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone
PubChem CID134373797
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name(4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone
SMILESNC1(C(=O)N2CCC(Sc3ccc(F)cc3)C2)CCOCC1
InChIInChI=1S/C16H21FN2O2S/c17-12-1-3-13(4-2-12)22-14-5-8-19(11-14)15(20)16(18)6-9-21-10-7-16/h1-4,14H,5-11,18H2
InChIKeyBWHYXEXWZXPDMF-UHFFFAOYSA-N
XLogP2.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone?
The IUPAC name of (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone (CID 134373797) is (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone is NC1(C(=O)N2CCC(Sc3ccc(F)cc3)C2)CCOCC1.
What is the InChIKey of (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone?
The InChIKey is BWHYXEXWZXPDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c17-12-1-3-13(4-2-12)22-14-5-8-19(11-14)15(20)16(18)6-9-21-10-7-16/h1-4,14H,5-11,18H2.
What are the key properties of (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone?
(4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone has a molecular weight of 324.42 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminooxan-4-yl)-[3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134373797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).