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

C20H31F3N2O5 — CID 162703259

IUPACtert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31F3N2O5/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/t14-/m0/s1
InChIKeyWFBUTUBMUAFEEJ-AWEZNQCLSA-N
MW436.47 g/mol
LogP3.51
Rot. Bonds5

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

tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate (PubChem CID 162703259) has the molecular formula C20H31F3N2O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate
PubChem CID162703259
Molecular FormulaC20H31F3N2O5
Molecular Weight436.47 g/mol
Exact Mass436.22
IUPAC Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31F3N2O5/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/t14-/m0/s1
InChIKeyWFBUTUBMUAFEEJ-AWEZNQCLSA-N
XLogP3.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[(2-Ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid
CID 146572061
3-[(2-Ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylic acid
CID 146572131
2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid
CID 146572133
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate
CID 146609742
ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate
CID 146609900
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 152631521
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid
CID 152735397
sodium 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetate
CID 162703252
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate
CID 163513900
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate;sulfane
CID 163877920
Boc-N(Me)Leu-DL-N(Me)Ala(CF3)-OMe
CID 171084892
2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid
CID 175140776

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate (CID 162703259) is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate is CCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate?
The InChIKey is WFBUTUBMUAFEEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H31F3N2O5/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/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 3.51, 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 is sourced from PubChem (CID 162703259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).