tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane

C14H28N2O3 — CID 178026337

IUPACtert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane
SMILESCC.CC1C(C(=O)N(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3.C2H6/c1-8-9(10(15)13(5)6)7-14(8)11(16)17-12(2,3)4;1-2/h8-9H,7H2,1-6H3;1-2H3
InChIKeyAGHLNKBAINXMAJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane

tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane (PubChem CID 178026337) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane
PubChem CID178026337
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nametert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane
SMILESCC.CC1C(C(=O)N(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3.C2H6/c1-8-9(10(15)13(5)6)7-14(8)11(16)17-12(2,3)4;1-2/h8-9H,7H2,1-6H3;1-2H3
InChIKeyAGHLNKBAINXMAJ-UHFFFAOYSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane (CID 178026337) is tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane is CC.CC1C(C(=O)N(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane?
The InChIKey is AGHLNKBAINXMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.C2H6/c1-8-9(10(15)13(5)6)7-14(8)11(16)17-12(2,3)4;1-2/h8-9H,7H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane?
tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane has a molecular weight of 272.39 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dimethylcarbamoyl)-2-methylazetidine-1-carboxylate;ethane is sourced from PubChem (CID 178026337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).