1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate

C22H29N5O5S — CID 67585826

IUPAC1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](n2nnnc2SCC(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N5O5S/c1-5-31-19(29)17-13-16(11-12-26(17)21(30)32-22(2,3)4)27-20(23-24-25-27)33-14-18(28)15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3/t16-,17-/m1/s1
InChIKeyVXIRKWRETIFZCK-IAGOWNOFSA-N
MW475.57 g/mol
LogP3.15
Rot. Bonds7

About 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate (PubChem CID 67585826) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate
PubChem CID67585826
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](n2nnnc2SCC(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N5O5S/c1-5-31-19(29)17-13-16(11-12-26(17)21(30)32-22(2,3)4)27-20(23-24-25-27)33-14-18(28)15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3/t16-,17-/m1/s1
InChIKeyVXIRKWRETIFZCK-IAGOWNOFSA-N
XLogP3.15
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate (CID 67585826) is 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate is CCOC(=O)[C@H]1C[C@H](n2nnnc2SCC(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate?
The InChIKey is VXIRKWRETIFZCK-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-5-31-19(29)17-13-16(11-12-26(17)21(30)32-22(2,3)4)27-20(23-24-25-27)33-14-18(28)15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate has a molecular weight of 475.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 67585826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).