tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate

C13H23F3N2O3 — CID 103554374

IUPACtert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(N)CCC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-12(2,3)21-11(19)18-6-7-20-8-10(18)9(17)4-5-13(14,15)16/h9-10H,4-8,17H2,1-3H3
InChIKeyCDUCWJNDIJEEKF-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.29
Rot. Bonds3

About tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate

tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate (PubChem CID 103554374) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate
PubChem CID103554374
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Nametert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(N)CCC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-12(2,3)21-11(19)18-6-7-20-8-10(18)9(17)4-5-13(14,15)16/h9-10H,4-8,17H2,1-3H3
InChIKeyCDUCWJNDIJEEKF-UHFFFAOYSA-N
XLogP2.29
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate (CID 103554374) is tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1C(N)CCC(F)(F)F.
What is the InChIKey of tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate?
The InChIKey is CDUCWJNDIJEEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-12(2,3)21-11(19)18-6-7-20-8-10(18)9(17)4-5-13(14,15)16/h9-10H,4-8,17H2,1-3H3.
What are the key properties of tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate?
tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-amino-4,4,4-trifluorobutyl)morpholine-4-carboxylate is sourced from PubChem (CID 103554374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).