tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate

C20H27F3N2O2 — CID 59212635

IUPACtert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H27F3N2O2/c1-13-12-24(18(26)27-19(2,3)4)9-10-25(13)17-8-6-14-5-7-15(11-16(14)17)20(21,22)23/h5,7,11,13,17H,6,8-10,12H2,1-4H3/t13-,17?/m0/s1
InChIKeyHDMCUPSYYNWLOI-CWQZNGJJSA-N
MW384.44 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate (PubChem CID 59212635) has the molecular formula C20H27F3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
PubChem CID59212635
Molecular FormulaC20H27F3N2O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Nametert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H27F3N2O2/c1-13-12-24(18(26)27-19(2,3)4)9-10-25(13)17-8-6-14-5-7-15(11-16(14)17)20(21,22)23/h5,7,11,13,17H,6,8-10,12H2,1-4H3/t13-,17?/m0/s1
InChIKeyHDMCUPSYYNWLOI-CWQZNGJJSA-N
XLogP4.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate (CID 59212635) is tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1CCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The InChIKey is HDMCUPSYYNWLOI-CWQZNGJJSA-N. The full InChI is InChI=1S/C20H27F3N2O2/c1-13-12-24(18(26)27-19(2,3)4)9-10-25(13)17-8-6-14-5-7-15(11-16(14)17)20(21,22)23/h5,7,11,13,17H,6,8-10,12H2,1-4H3/t13-,17?/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59212635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).