tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate

C13H27NO6 — CID 87177971

IUPACtert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate
SMILESCCOC(COCCO)(NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C13H27NO6/c1-6-18-13(19-7-2,10-17-9-8-15)14-11(16)20-12(3,4)5/h15H,6-10H2,1-5H3,(H,14,16)
InChIKeyNANOALOHOQAVLW-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.25
Rot. Bonds9

About tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate

tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 87177971) has the molecular formula C13H27NO6 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate
PubChem CID87177971
Molecular FormulaC13H27NO6
Molecular Weight293.36 g/mol
Exact Mass293.18
IUPAC Nametert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate
SMILESCCOC(COCCO)(NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C13H27NO6/c1-6-18-13(19-7-2,10-17-9-8-15)14-11(16)20-12(3,4)5/h15H,6-10H2,1-5H3,(H,14,16)
InChIKeyNANOALOHOQAVLW-UHFFFAOYSA-N
XLogP1.25
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate (CID 87177971) is tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate is CCOC(COCCO)(NC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate?
The InChIKey is NANOALOHOQAVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO6/c1-6-18-13(19-7-2,10-17-9-8-15)14-11(16)20-12(3,4)5/h15H,6-10H2,1-5H3,(H,14,16).
What are the key properties of tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate?
tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 293.36 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1-diethoxy-2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 87177971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).