(3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

C15H25N3O5S — CID 129325715

IUPAC(3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCC(C)c1noc([C@@]2(O)CCN(S(=O)(=O)CC3CCOCC3)C2)n1
InChIInChI=1S/C15H25N3O5S/c1-11(2)13-16-14(23-17-13)15(19)5-6-18(10-15)24(20,21)9-12-3-7-22-8-4-12/h11-12,19H,3-10H2,1-2H3/t15-/m1/s1
InChIKeyBVPPCSZSSAPEAN-OAHLLOKOSA-N
MW359.45 g/mol
LogP0.84
Rot. Bonds5

About (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

(3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 129325715) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
PubChem CID129325715
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Name(3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCC(C)c1noc([C@@]2(O)CCN(S(=O)(=O)CC3CCOCC3)C2)n1
InChIInChI=1S/C15H25N3O5S/c1-11(2)13-16-14(23-17-13)15(19)5-6-18(10-15)24(20,21)9-12-3-7-22-8-4-12/h11-12,19H,3-10H2,1-2H3/t15-/m1/s1
InChIKeyBVPPCSZSSAPEAN-OAHLLOKOSA-N
XLogP0.84
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 129325715) is (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is CC(C)c1noc([C@@]2(O)CCN(S(=O)(=O)CC3CCOCC3)C2)n1.
What is the InChIKey of (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The InChIKey is BVPPCSZSSAPEAN-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-11(2)13-16-14(23-17-13)15(19)5-6-18(10-15)24(20,21)9-12-3-7-22-8-4-12/h11-12,19H,3-10H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
(3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 359.45 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129325715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).