tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride

C21H47ClN2O9S — CID 162247572

IUPACtert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride
SMILESC.CC(C)(C)OC(=O)NCCOCCO.CCCOCCNC(=O)OC(C)(C)C.CS(=O)(=O)Cl
InChIInChI=1S/C10H21NO3.C9H19NO4.CH3ClO2S.CH4/c1-5-7-13-8-6-11-9(12)14-10(2,3)4;1-9(2,3)14-8(12)10-4-6-13-7-5-11;1-5(2,3)4;/h5-8H2,1-4H3,(H,11,12);11H,4-7H2,1-3H3,(H,10,12);1H3;1H4
InChIKeyZXNUJMHITPURHU-UHFFFAOYSA-N
MW539.13 g/mol
LogP3.28
Rot. Bonds10

About tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride

tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride (PubChem CID 162247572) has the molecular formula C21H47ClN2O9S and a molecular weight of 539.13 g/mol. Its IUPAC name is tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride
PubChem CID162247572
Molecular FormulaC21H47ClN2O9S
Molecular Weight539.13 g/mol
Exact Mass538.27
IUPAC Nametert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride
SMILESC.CC(C)(C)OC(=O)NCCOCCO.CCCOCCNC(=O)OC(C)(C)C.CS(=O)(=O)Cl
InChIInChI=1S/C10H21NO3.C9H19NO4.CH3ClO2S.CH4/c1-5-7-13-8-6-11-9(12)14-10(2,3)4;1-9(2,3)14-8(12)10-4-6-13-7-5-11;1-5(2,3)4;/h5-8H2,1-4H3,(H,11,12);11H,4-7H2,1-3H3,(H,10,12);1H3;1H4
InChIKeyZXNUJMHITPURHU-UHFFFAOYSA-N
XLogP3.28
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.13
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089
2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 138694078
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745
tert-butyl N-[3-[3-(2-hydroxyethoxy)propoxy]propyl]carbamate
CID 170396361
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate
CID 158666414
3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
CID 163276223
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoate
CID 135299262
tert-butyl N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamate;molecular hydrogen
CID 177223683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride?
The IUPAC name of tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride (CID 162247572) is tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride?
The canonical SMILES for tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride is C.CC(C)(C)OC(=O)NCCOCCO.CCCOCCNC(=O)OC(C)(C)C.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride?
The InChIKey is ZXNUJMHITPURHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3.C9H19NO4.CH3ClO2S.CH4/c1-5-7-13-8-6-11-9(12)14-10(2,3)4;1-9(2,3)14-8(12)10-4-6-13-7-5-11;1-5(2,3)4;/h5-8H2,1-4H3,(H,11,12);11H,4-7H2,1-3H3,(H,10,12);1H3;1H4.
What are the key properties of tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride?
tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride has a molecular weight of 539.13 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride is sourced from PubChem (CID 162247572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).