2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide

C15H23F3N2O4 — CID 54639621

IUPAC2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCC(F)(F)F
InChIInChI=1S/C15H23F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h9-12,21H,1-8H2,(H,19,22)(H,20,23)/t10-,11+,12+/m0/s1
InChIKeyKNGQQLYZZKCBQO-QJPTWQEYSA-N
MW352.35 g/mol
LogP0.88
Rot. Bonds7

About 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide

2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide (PubChem CID 54639621) has the molecular formula C15H23F3N2O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide
PubChem CID54639621
Molecular FormulaC15H23F3N2O4
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Name2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCC(F)(F)F
InChIInChI=1S/C15H23F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h9-12,21H,1-8H2,(H,19,22)(H,20,23)/t10-,11+,12+/m0/s1
InChIKeyKNGQQLYZZKCBQO-QJPTWQEYSA-N
XLogP0.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide (CID 54639621) is 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide is O=C(C[C@@H]1CC[C@@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCC(F)(F)F.
What is the InChIKey of 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide?
The InChIKey is KNGQQLYZZKCBQO-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H23F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h9-12,21H,1-8H2,(H,19,22)(H,20,23)/t10-,11+,12+/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide?
2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide has a molecular weight of 352.35 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]oxan-3-yl]acetamide is sourced from PubChem (CID 54639621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).