1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate

C14H23N5O4S — CID 67586796

IUPAC1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(n2[nH]nnc2=S)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N5O4S/c1-5-22-11(20)10-8-9(19-12(24)15-16-17-19)6-7-18(10)13(21)23-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,17,24)
InChIKeyOYIQPRDLVQCVST-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.84
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate (PubChem CID 67586796) has the molecular formula C14H23N5O4S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate
PubChem CID67586796
Molecular FormulaC14H23N5O4S
Molecular Weight357.44 g/mol
Exact Mass357.15
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(n2[nH]nnc2=S)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N5O4S/c1-5-22-11(20)10-8-9(19-12(24)15-16-17-19)6-7-18(10)13(21)23-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,17,24)
InChIKeyOYIQPRDLVQCVST-UHFFFAOYSA-N
XLogP1.84
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate
CID 77265324
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(5-phenacylsulfanyltetrazol-1-yl)piperidine-1,2-dicarboxylate
CID 67585826
1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate
CID 67586505
2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate
CID 170903972
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
ditert-butyl (2S)-4-aminopiperidine-1,2-dicarboxylate
CID 90070662

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate (CID 67586796) is 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate is CCOC(=O)C1CC(n2[nH]nnc2=S)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate?
The InChIKey is OYIQPRDLVQCVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4S/c1-5-22-11(20)10-8-9(19-12(24)15-16-17-19)6-7-18(10)13(21)23-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,17,24).
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate has a molecular weight of 357.44 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 67586796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).