[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate

C13H17F3N2O3S — CID 142726075

IUPAC[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate
SMILESNC(=O)O[C@@H](CN1CCO[C@H](Cc2cccs2)C1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O3S/c14-13(15,16)11(21-12(17)19)8-18-3-4-20-9(7-18)6-10-2-1-5-22-10/h1-2,5,9,11H,3-4,6-8H2,(H2,17,19)/t9-,11+/m1/s1
InChIKeyPUHMDGXKXWSUKK-KOLCDFICSA-N
MW338.35 g/mol
LogP2.02
Rot. Bonds5

About [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate

[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate (PubChem CID 142726075) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate
PubChem CID142726075
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate
SMILESNC(=O)O[C@@H](CN1CCO[C@H](Cc2cccs2)C1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O3S/c14-13(15,16)11(21-12(17)19)8-18-3-4-20-9(7-18)6-10-2-1-5-22-10/h1-2,5,9,11H,3-4,6-8H2,(H2,17,19)/t9-,11+/m1/s1
InChIKeyPUHMDGXKXWSUKK-KOLCDFICSA-N
XLogP2.02
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate with MolForge

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Related Compounds

2-thiophen-2-ylethyl (2R,6S)-2,6-dimethylmorpholine-4-carboxylate
CID 172434044
(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-ol
CID 117871961
1,1,1-Trifluoro-3-[2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-ol
CID 117871964
[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate;hydrochloride
CID 142726074
[1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate
CID 174758507
(2R)-2-(thiophen-2-ylmethyl)-4-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl]oxypropyl]morpholine
CID 142767954
4-Methyl-2-(thiophen-2-ylmethyl)morpholine
CID 154546281
1-Morpholin-4-yl-3-thiophen-2-ylpropan-2-ol
CID 117246093

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate?
The IUPAC name of [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate (CID 142726075) is [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate?
The canonical SMILES for [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate is NC(=O)O[C@@H](CN1CCO[C@H](Cc2cccs2)C1)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate?
The InChIKey is PUHMDGXKXWSUKK-KOLCDFICSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c14-13(15,16)11(21-12(17)19)8-18-3-4-20-9(7-18)6-10-2-1-5-22-10/h1-2,5,9,11H,3-4,6-8H2,(H2,17,19)/t9-,11+/m1/s1.
What are the key properties of [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate?
[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate has a molecular weight of 338.35 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate is sourced from PubChem (CID 142726075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).