4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide

C13H22F3N3O2 — CID 115294072

IUPAC4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
SMILESNC1(C(=O)NCC2CCN(CC(F)(F)F)C2)CCOCC1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)9-19-4-1-10(8-19)7-18-11(20)12(17)2-5-21-6-3-12/h10H,1-9,17H2,(H,18,20)
InChIKeyHKQFWFFVMZOITC-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.49
Rot. Bonds4

About 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide

4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide (PubChem CID 115294072) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
PubChem CID115294072
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
SMILESNC1(C(=O)NCC2CCN(CC(F)(F)F)C2)CCOCC1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)9-19-4-1-10(8-19)7-18-11(20)12(17)2-5-21-6-3-12/h10H,1-9,17H2,(H,18,20)
InChIKeyHKQFWFFVMZOITC-UHFFFAOYSA-N
XLogP0.49
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide (CID 115294072) is 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide is NC1(C(=O)NCC2CCN(CC(F)(F)F)C2)CCOCC1.
What is the InChIKey of 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
The InChIKey is HKQFWFFVMZOITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c14-13(15,16)9-19-4-1-10(8-19)7-18-11(20)12(17)2-5-21-6-3-12/h10H,1-9,17H2,(H,18,20).
What are the key properties of 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 115294072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).