tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate

C9H17NO5S — CID 86652903

IUPACtert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC=S(=O)=O
InChIInChI=1S/C9H17NO5S/c1-9(2,3)15-8(11)10-4-5-14-6-7-16(12)13/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyQUAKVPFEZJCHHT-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.21
Rot. Bonds5

About tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate

tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate (PubChem CID 86652903) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate
PubChem CID86652903
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Nametert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC=S(=O)=O
InChIInChI=1S/C9H17NO5S/c1-9(2,3)15-8(11)10-4-5-14-6-7-16(12)13/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyQUAKVPFEZJCHHT-UHFFFAOYSA-N
XLogP0.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033
tert-butyl N-[2-(2-hydroxyprop-2-enoxy)ethyl]carbamate
CID 163823990
tert-butyl N-[2-(2-amino-2-oxoethoxy)ethyl]carbamate
CID 103658687
tert-butyl N-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 101164544
2-oxoethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 171573311
2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 11660330
ethane;2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetic acid
CID 142814707
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 51341057
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 75534948

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate (CID 86652903) is tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOCC=S(=O)=O.
What is the InChIKey of tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate?
The InChIKey is QUAKVPFEZJCHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-9(2,3)15-8(11)10-4-5-14-6-7-16(12)13/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate?
tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate has a molecular weight of 251.30 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-sulfonylethoxy)ethyl]carbamate is sourced from PubChem (CID 86652903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).