(3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

C13H19F3N2O3 — CID 124845894

IUPAC(3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1O2)[C@@H]1COCCN1CC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)7-18-3-4-20-6-10(18)12(19)17-9-5-8-1-2-11(9)21-8/h8-11H,1-7H2,(H,17,19)/t8-,9-,10+,11-/m1/s1
InChIKeyHVPFTVBPQYHMKM-CHWFTXMASA-N
MW308.30 g/mol
LogP0.69
Rot. Bonds3

About (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

(3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (PubChem CID 124845894) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
PubChem CID124845894
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name(3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1O2)[C@@H]1COCCN1CC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)7-18-3-4-20-6-10(18)12(19)17-9-5-8-1-2-11(9)21-8/h8-11H,1-7H2,(H,17,19)/t8-,9-,10+,11-/m1/s1
InChIKeyHVPFTVBPQYHMKM-CHWFTXMASA-N
XLogP0.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (CID 124845894) is (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@H]1O2)[C@@H]1COCCN1CC(F)(F)F.
What is the InChIKey of (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The InChIKey is HVPFTVBPQYHMKM-CHWFTXMASA-N. The full InChI is InChI=1S/C13H19F3N2O3/c14-13(15,16)7-18-3-4-20-6-10(18)12(19)17-9-5-8-1-2-11(9)21-8/h8-11H,1-7H2,(H,17,19)/t8-,9-,10+,11-/m1/s1.
What are the key properties of (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
(3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide has a molecular weight of 308.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is sourced from PubChem (CID 124845894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).