propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C22H29FN4O5S — CID 25065889

IUPACpropan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc([C@H]3CCN(c4ccc(S(C)(=O)=O)cc4F)C3)no2)CC1
InChIInChI=1S/C22H29FN4O5S/c1-14(2)31-22(28)26-9-6-15(7-10-26)21-24-20(25-32-21)16-8-11-27(13-16)19-5-4-17(12-18(19)23)33(3,29)30/h4-5,12,14-16H,6-11,13H2,1-3H3/t16-/m0/s1
InChIKeyLACORZBCVYDJOX-INIZCTEOSA-N
MW480.56 g/mol
LogP3.33
Rot. Bonds5

About propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 25065889) has the molecular formula C22H29FN4O5S and a molecular weight of 480.56 g/mol. Its IUPAC name is propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID25065889
Molecular FormulaC22H29FN4O5S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Namepropan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc([C@H]3CCN(c4ccc(S(C)(=O)=O)cc4F)C3)no2)CC1
InChIInChI=1S/C22H29FN4O5S/c1-14(2)31-22(28)26-9-6-15(7-10-26)21-24-20(25-32-21)16-8-11-27(13-16)19-5-4-17(12-18(19)23)33(3,29)30/h4-5,12,14-16H,6-11,13H2,1-3H3/t16-/m0/s1
InChIKeyLACORZBCVYDJOX-INIZCTEOSA-N
XLogP3.33
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 25065889) is propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2nc([C@H]3CCN(c4ccc(S(C)(=O)=O)cc4F)C3)no2)CC1.
What is the InChIKey of propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is LACORZBCVYDJOX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29FN4O5S/c1-14(2)31-22(28)26-9-6-15(7-10-26)21-24-20(25-32-21)16-8-11-27(13-16)19-5-4-17(12-18(19)23)33(3,29)30/h4-5,12,14-16H,6-11,13H2,1-3H3/t16-/m0/s1.
What are the key properties of propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25065889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).