tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate

C11H17NO3 — CID 90317158

IUPACtert-butyl (2R)-2-ethynylmorpholine-4-carboxylate
SMILESC#C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C11H17NO3/c1-5-9-8-12(6-7-14-9)10(13)15-11(2,3)4/h1,9H,6-8H2,2-4H3/t9-/m1/s1
InChIKeyJBOKXNRQCWCOJH-SECBINFHSA-N
MW211.26 g/mol
LogP1.26
Rot. Bonds

About tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate

tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate (PubChem CID 90317158) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethynylmorpholine-4-carboxylate
PubChem CID90317158
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl (2R)-2-ethynylmorpholine-4-carboxylate
SMILESC#C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C11H17NO3/c1-5-9-8-12(6-7-14-9)10(13)15-11(2,3)4/h1,9H,6-8H2,2-4H3/t9-/m1/s1
InChIKeyJBOKXNRQCWCOJH-SECBINFHSA-N
XLogP1.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl Morpholine-4-carboxylate
CID 11435389
tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 12970128
tert-Butyl 3-ethynylmorpholine-4-carboxylate
CID 22342791
4-Morpholinecarboxylic acid,2-ethynyl-,1,1-dimethyl ethyl ester
CID 90317141
tert-butyl (2S)-2-ethynylmorpholine-4-carboxylate
CID 90317143
Tert-butyl 2-(prop-2-yn-1-yl)morpholine-4-carboxylate
CID 123297986
tert-Butyl 2-cyanomorpholine-4-carboxylate
CID 70700471
tert-butyl(4S,5S)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 165650080
Tert-butyl3-ethyl-3-ethynylmorpholine-4-carboxylate
CID 165750266
1,1-Dimethylethyl 4-(2-propyn-1-yloxy)-1-piperidinecarboxylate
CID 49657917
Tert-butyl 2-(difluoromethyl)morpholine-4-carboxylate
CID 68848269
Tert-butyl 2-(trifluoromethyl)morpholine-4-carboxylate
CID 119106367

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate (CID 90317158) is tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate is C#C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate?
The InChIKey is JBOKXNRQCWCOJH-SECBINFHSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-9-8-12(6-7-14-9)10(13)15-11(2,3)4/h1,9H,6-8H2,2-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate?
tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-ethynylmorpholine-4-carboxylate is sourced from PubChem (CID 90317158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).