tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate

C13H23NO4S — CID 66934347

IUPACtert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate
SMILESCOC(=O)CSC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO4S/c1-13(2,3)18-12(16)14-7-5-10(6-8-14)19-9-11(15)17-4/h10H,5-9H2,1-4H3
InChIKeyGVXDUVRJNIVQLW-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.29
Rot. Bonds3

About tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate

tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate (PubChem CID 66934347) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate
PubChem CID66934347
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate
SMILESCOC(=O)CSC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO4S/c1-13(2,3)18-12(16)14-7-5-10(6-8-14)19-9-11(15)17-4/h10H,5-9H2,1-4H3
InChIKeyGVXDUVRJNIVQLW-UHFFFAOYSA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate (CID 66934347) is tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate is COC(=O)CSC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is GVXDUVRJNIVQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-13(2,3)18-12(16)14-7-5-10(6-8-14)19-9-11(15)17-4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate?
tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 66934347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).