tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H27ClN4O5 — CID 71042905

IUPACtert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(-c3nnc([C@H]4COC(C)(C)O4)o3)cc2Cl)CC1
InChIInChI=1S/C22H27ClN4O5/c1-21(2,3)32-20(28)27-8-6-13(7-9-27)17-15(23)10-14(11-24-17)18-25-26-19(30-18)16-12-29-22(4,5)31-16/h6,10-11,16H,7-9,12H2,1-5H3/t16-/m1/s1
InChIKeyNYOZJMJBHWXXCN-MRXNPFEDSA-N
MW462.93 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 71042905) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID71042905
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC Nametert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(-c3nnc([C@H]4COC(C)(C)O4)o3)cc2Cl)CC1
InChIInChI=1S/C22H27ClN4O5/c1-21(2,3)32-20(28)27-8-6-13(7-9-27)17-15(23)10-14(11-24-17)18-25-26-19(30-18)16-12-29-22(4,5)31-16/h6,10-11,16H,7-9,12H2,1-5H3/t16-/m1/s1
InChIKeyNYOZJMJBHWXXCN-MRXNPFEDSA-N
XLogP4.63
TPSA99.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 71042905) is tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ncc(-c3nnc([C@H]4COC(C)(C)O4)o3)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NYOZJMJBHWXXCN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c1-21(2,3)32-20(28)27-8-6-13(7-9-27)17-15(23)10-14(11-24-17)18-25-26-19(30-18)16-12-29-22(4,5)31-16/h6,10-11,16H,7-9,12H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 462.93 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71042905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).