tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate

C16H31NO3S — CID 122154612

IUPACtert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate
SMILESCC(C)SCCN(CC(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C16H31NO3S/c1-13(2)21-11-8-17(14-6-9-19-10-7-14)12-15(18)20-16(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyKJZUBPOMXIPVBA-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate

tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate (PubChem CID 122154612) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate
PubChem CID122154612
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate
SMILESCC(C)SCCN(CC(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C16H31NO3S/c1-13(2)21-11-8-17(14-6-9-19-10-7-14)12-15(18)20-16(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyKJZUBPOMXIPVBA-UHFFFAOYSA-N
XLogP2.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate?
The IUPAC name of tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate (CID 122154612) is tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate is CC(C)SCCN(CC(=O)OC(C)(C)C)C1CCOCC1.
What is the InChIKey of tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate?
The InChIKey is KJZUBPOMXIPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-13(2)21-11-8-17(14-6-9-19-10-7-14)12-15(18)20-16(3,4)5/h13-14H,6-12H2,1-5H3.
What are the key properties of tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate?
tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate has a molecular weight of 317.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[oxan-4-yl(2-propan-2-ylsulfanylethyl)amino]acetate is sourced from PubChem (CID 122154612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).