methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate

C14H19F3N2O2S — CID 124874775

IUPACmethyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)[C@@H](c1ccsc1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2O2S/c1-21-13(20)12(11-3-8-22-9-11)19-5-2-4-18(6-7-19)10-14(15,16)17/h3,8-9,12H,2,4-7,10H2,1H3/t12-/m1/s1
InChIKeyWDTITIVOBCULRZ-GFCCVEGCSA-N
MW336.38 g/mol
LogP2.53
Rot. Bonds4

About methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate

methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate (PubChem CID 124874775) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate
PubChem CID124874775
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Namemethyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)[C@@H](c1ccsc1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2O2S/c1-21-13(20)12(11-3-8-22-9-11)19-5-2-4-18(6-7-19)10-14(15,16)17/h3,8-9,12H,2,4-7,10H2,1H3/t12-/m1/s1
InChIKeyWDTITIVOBCULRZ-GFCCVEGCSA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate with MolForge

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Related Compounds

methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate
CID 99835092
Methyl 2-morpholin-4-yl-2-thiophen-3-ylacetate
CID 134965438
Ethyl 2-thiophen-3-yl-2-(2,2,2-trifluoroethylamino)acetate
CID 54892571
Methyl 2-thiophen-3-yl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997747
Methyl 2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate
CID 121535096
methyl (2S)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate
CID 124874782
2-[4-(1-Methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
CID 136575444
Ethyl 2-(dimethylamino)-2-(thiophen-3-YL)acetate
CID 138111247
2-(1,4-Thiazepan-4-yl)-2-thiophen-3-ylacetic acid
CID 149683156
methyl (2R)-2-[(2R)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylacetate
CID 11459084
1-Boc-4-(carboxy-thiophen-3-YL-methyl)-[1,4]diazepane
CID 53249836
Ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate
CID 54890346

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate (CID 124874775) is methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate is COC(=O)[C@@H](c1ccsc1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate?
The InChIKey is WDTITIVOBCULRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-21-13(20)12(11-3-8-22-9-11)19-5-2-4-18(6-7-19)10-14(15,16)17/h3,8-9,12H,2,4-7,10H2,1H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate?
methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate has a molecular weight of 336.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-thiophen-3-yl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 124874775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).