2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C23H27N3O3S — CID 58171596

IUPAC2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1c1nc(-c2cc[n+]([O-])cc2)cs1
InChIInChI=1S/C23H27N3O3S/c27-23(29-21-17-9-14-8-15(11-17)12-18(21)10-14)26-5-1-2-20(26)22-24-19(13-30-22)16-3-6-25(28)7-4-16/h3-4,6-7,13-15,17-18,20-21H,1-2,5,8-12H2/t14?,15?,17?,18?,20-,21?/m1/s1
InChIKeyIPVKXKXDFBXDMB-BXDRECAWSA-N
MW425.55 g/mol
LogP4.54
Rot. Bonds3

About 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58171596) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58171596
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1c1nc(-c2cc[n+]([O-])cc2)cs1
InChIInChI=1S/C23H27N3O3S/c27-23(29-21-17-9-14-8-15(11-17)12-18(21)10-14)26-5-1-2-20(26)22-24-19(13-30-22)16-3-6-25(28)7-4-16/h3-4,6-7,13-15,17-18,20-21H,1-2,5,8-12H2/t14?,15?,17?,18?,20-,21?/m1/s1
InChIKeyIPVKXKXDFBXDMB-BXDRECAWSA-N
XLogP4.54
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 58171596) is 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is O=C(OC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1c1nc(-c2cc[n+]([O-])cc2)cs1.
What is the InChIKey of 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is IPVKXKXDFBXDMB-BXDRECAWSA-N. The full InChI is InChI=1S/C23H27N3O3S/c27-23(29-21-17-9-14-8-15(11-17)12-18(21)10-14)26-5-1-2-20(26)22-24-19(13-30-22)16-3-6-25(28)7-4-16/h3-4,6-7,13-15,17-18,20-21H,1-2,5,8-12H2/t14?,15?,17?,18?,20-,21?/m1/s1.
What are the key properties of 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl (2R)-2-[4-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).