2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid

C11H17NO3 — CID 154963271

IUPAC2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid
SMILESC#CC1(C(C)(C)C)CN(C(=O)O)CCO1
InChIInChI=1S/C11H17NO3/c1-5-11(10(2,3)4)8-12(9(13)14)6-7-15-11/h1H,6-8H2,2-4H3,(H,13,14)
InChIKeyBSCIBDOLCHGVHG-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.41
Rot. Bonds

About 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid

2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid (PubChem CID 154963271) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid
PubChem CID154963271
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid
SMILESC#CC1(C(C)(C)C)CN(C(=O)O)CCO1
InChIInChI=1S/C11H17NO3/c1-5-11(10(2,3)4)8-12(9(13)14)6-7-15-11/h1H,6-8H2,2-4H3,(H,13,14)
InChIKeyBSCIBDOLCHGVHG-UHFFFAOYSA-N
XLogP1.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid
CID 146599289
(2S)-2-tert-butyl-2-(hydroxymethyl)morpholine-4-carboxylic acid
CID 130362180
(2R)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]morpholine-4-carboxylic acid
CID 68600600
(2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid
CID 66861410
(2S)-2-(4-aminophenyl)-2-tert-butylmorpholine-4-carboxylic acid
CID 118141554
2,2-diphenylmorpholine-4-carboxylic acid
CID 57298825
2-(3-aminopropyl)-2-methylmorpholine-4-carboxylic acid
CID 131988885
3-hydroxy-3-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid
CID 90992619
3-(2,2-dimethylmorpholine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550019
2-hydroxy-2,3-dimethyl-1-(1-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one
CID 136538747
2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid
CID 67212944
4,4-dimethyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylic acid
CID 139347170

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid (CID 154963271) is 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid is C#CC1(C(C)(C)C)CN(C(=O)O)CCO1.
What is the InChIKey of 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid?
The InChIKey is BSCIBDOLCHGVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-11(10(2,3)4)8-12(9(13)14)6-7-15-11/h1H,6-8H2,2-4H3,(H,13,14).
What are the key properties of 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid?
2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-ethynylmorpholine-4-carboxylic acid is sourced from PubChem (CID 154963271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).