tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane

C14H26N2O4 — CID 145422521

IUPACtert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1(C(O)C#N)CCOCC1
InChIInChI=1S/C12H20N2O4.C2H6/c1-11(2,3)18-10(16)14-12(9(15)8-13)4-6-17-7-5-12;1-2/h9,15H,4-7H2,1-3H3,(H,14,16);1-2H3
InChIKeyIQGHVKQXPFVQOI-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane

tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane (PubChem CID 145422521) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane
PubChem CID145422521
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Nametert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1(C(O)C#N)CCOCC1
InChIInChI=1S/C12H20N2O4.C2H6/c1-11(2,3)18-10(16)14-12(9(15)8-13)4-6-17-7-5-12;1-2/h9,15H,4-7H2,1-3H3,(H,14,16);1-2H3
InChIKeyIQGHVKQXPFVQOI-UHFFFAOYSA-N
XLogP1.97
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(hydroxymethyl)oxan-4-yl]carbamate
CID 67114425
tert-butyl N-(4-cyanooxan-4-yl)carbamate
CID 21112788
[4-(1-Hydroxyethyl)oxan-4-yl]carbamic acid
CID 70662666
[4-[Cyano(hydroxy)methyl]oxan-4-yl]carbamic acid
CID 132257484
tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate
CID 141725593
tert-butyl N-[3-[cyano(hydroxy)methyl]oxolan-3-yl]carbamate
CID 141725619
tert-butyl N-[4-(hydroxymethyl)oxan-4-yl]carbamate;ethyl carbonochloridate
CID 157739384
ethyl N-[4-(hydroxymethyl)oxan-4-yl]carbamate
CID 104630623
propan-2-yl N-[4-(hydroxymethyl)oxan-4-yl]carbamate
CID 106297224
2-methylpropyl N-[4-(hydroxymethyl)oxan-4-yl]carbamate
CID 106298579
tert-butyl N-[3-(2-cyano-1-hydroxyethyl)oxolan-3-yl]carbamate
CID 165677384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane (CID 145422521) is tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC1(C(O)C#N)CCOCC1.
What is the InChIKey of tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane?
The InChIKey is IQGHVKQXPFVQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4.C2H6/c1-11(2,3)18-10(16)14-12(9(15)8-13)4-6-17-7-5-12;1-2/h9,15H,4-7H2,1-3H3,(H,14,16);1-2H3.
What are the key properties of tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane?
tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane has a molecular weight of 286.37 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[cyano(hydroxy)methyl]oxan-4-yl]carbamate;ethane is sourced from PubChem (CID 145422521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).