tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate

C12H19NO3 — CID 123297986

IUPACtert-butyl 2-prop-2-ynylmorpholine-4-carboxylate
SMILESC#CCC1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C12H19NO3/c1-5-6-10-9-13(7-8-15-10)11(14)16-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKeyCOCRLKAZOXBNCU-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.65
Rot. Bonds1

About tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate

tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate (PubChem CID 123297986) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-prop-2-ynylmorpholine-4-carboxylate
PubChem CID123297986
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 2-prop-2-ynylmorpholine-4-carboxylate
SMILESC#CCC1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C12H19NO3/c1-5-6-10-9-13(7-8-15-10)11(14)16-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKeyCOCRLKAZOXBNCU-UHFFFAOYSA-N
XLogP1.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate 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 2-prop-2-ynylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate (CID 123297986) is tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate is C#CCC1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate?
The InChIKey is COCRLKAZOXBNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-10-9-13(7-8-15-10)11(14)16-12(2,3)4/h1,10H,6-9H2,2-4H3.
What are the key properties of tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate?
tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-prop-2-ynylmorpholine-4-carboxylate is sourced from PubChem (CID 123297986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).