tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate

C12H21N3O3 — CID 102730821

IUPACtert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(C#N)N1CCOCC1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)14-9-10(8-13)15-4-6-17-7-5-15/h10H,4-7,9H2,1-3H3,(H,14,16)
InChIKeyPBRBKVYZJKTTBO-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.74
Rot. Bonds3

About tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate

tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate (PubChem CID 102730821) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate
PubChem CID102730821
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(C#N)N1CCOCC1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)14-9-10(8-13)15-4-6-17-7-5-15/h10H,4-7,9H2,1-3H3,(H,14,16)
InChIKeyPBRBKVYZJKTTBO-UHFFFAOYSA-N
XLogP0.74
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate?
The IUPAC name of tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate (CID 102730821) is tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate is CC(C)(C)OC(=O)NCC(C#N)N1CCOCC1.
What is the InChIKey of tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate?
The InChIKey is PBRBKVYZJKTTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)14-9-10(8-13)15-4-6-17-7-5-15/h10H,4-7,9H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate?
tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate has a molecular weight of 255.32 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 102730821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).