tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate

C13H23NO3 — CID 170021132

IUPACtert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate
SMILESC=C(CC)[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-6-10(2)11-9-16-8-7-14(11)12(15)17-13(3,4)5/h11H,2,6-9H2,1,3-5H3/t11-/m0/s1
InChIKeyWEHHAKIHTWCIME-NSHDSACASA-N
MW241.33 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate

tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate (PubChem CID 170021132) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate
PubChem CID170021132
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate
SMILESC=C(CC)[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-6-10(2)11-9-16-8-7-14(11)12(15)17-13(3,4)5/h11H,2,6-9H2,1,3-5H3/t11-/m0/s1
InChIKeyWEHHAKIHTWCIME-NSHDSACASA-N
XLogP2.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate (CID 170021132) is tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate is C=C(CC)[C@@H]1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate?
The InChIKey is WEHHAKIHTWCIME-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-10(2)11-9-16-8-7-14(11)12(15)17-13(3,4)5/h11H,2,6-9H2,1,3-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate?
tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-but-1-en-2-ylmorpholine-4-carboxylate is sourced from PubChem (CID 170021132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).