tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane

C20H33F3N2O5S — CID 163877920

IUPACtert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane
SMILESCCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.S
InChIInChI=1S/C20H31F3N2O5.H2S/c1-5-29-15(26)13-25(16(27)19(9-7-10-19)20(21,22)23)14-8-6-11-24(12-14)17(28)30-18(2,3)4;/h14H,5-13H2,1-4H3;1H2/t14-;/m0./s1
InChIKeyPQNYABSSDKLRRJ-UQKRIMTDSA-N
MW470.55 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane

tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane (PubChem CID 163877920) has the molecular formula C20H33F3N2O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane
PubChem CID163877920
Molecular FormulaC20H33F3N2O5S
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane
SMILESCCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.S
InChIInChI=1S/C20H31F3N2O5.H2S/c1-5-29-15(26)13-25(16(27)19(9-7-10-19)20(21,22)23)14-8-6-11-24(12-14)17(28)30-18(2,3)4;/h14H,5-13H2,1-4H3;1H2/t14-;/m0./s1
InChIKeyPQNYABSSDKLRRJ-UQKRIMTDSA-N
XLogP3.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane (CID 163877920) is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane is CCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.S.
What is the InChIKey of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane?
The InChIKey is PQNYABSSDKLRRJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H31F3N2O5.H2S/c1-5-29-15(26)13-25(16(27)19(9-7-10-19)20(21,22)23)14-8-6-11-24(12-14)17(28)30-18(2,3)4;/h14H,5-13H2,1-4H3;1H2/t14-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane?
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane has a molecular weight of 470.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane is sourced from PubChem (CID 163877920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).