[4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C12H19F3N2O3 — CID 120934694

IUPAC[4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESNCC1(C(=O)N2CCC(O)(C(F)(F)F)C2)CCOCC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(19)1-4-17(8-11)9(18)10(7-16)2-5-20-6-3-10/h19H,1-8,16H2
InChIKeyJIOOYHNRCBRRGV-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.27
Rot. Bonds2

About [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 120934694) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID120934694
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name[4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESNCC1(C(=O)N2CCC(O)(C(F)(F)F)C2)CCOCC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(19)1-4-17(8-11)9(18)10(7-16)2-5-20-6-3-10/h19H,1-8,16H2
InChIKeyJIOOYHNRCBRRGV-UHFFFAOYSA-N
XLogP0.27
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 120934694) is [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is NCC1(C(=O)N2CCC(O)(C(F)(F)F)C2)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JIOOYHNRCBRRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)11(19)1-4-17(8-11)9(18)10(7-16)2-5-20-6-3-10/h19H,1-8,16H2.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 296.29 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 120934694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).