tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate

C20H33F3N2O5 — CID 146609742

IUPACtert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)C(C)(C)CC(F)(F)F)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H33F3N2O5/c1-7-29-15(26)12-25(16(27)19(5,6)13-20(21,22)23)14-9-8-10-24(11-14)17(28)30-18(2,3)4/h14H,7-13H2,1-6H3/t14-/m0/s1
InChIKeyZZRMWNOIPUXVSB-AWEZNQCLSA-N
MW438.49 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate (PubChem CID 146609742) has the molecular formula C20H33F3N2O5 and a molecular weight of 438.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate
PubChem CID146609742
Molecular FormulaC20H33F3N2O5
Molecular Weight438.49 g/mol
Exact Mass438.23
IUPAC Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)C(C)(C)CC(F)(F)F)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H33F3N2O5/c1-7-29-15(26)12-25(16(27)19(5,6)13-20(21,22)23)14-9-8-10-24(11-14)17(28)30-18(2,3)4/h14H,7-13H2,1-6H3/t14-/m0/s1
InChIKeyZZRMWNOIPUXVSB-AWEZNQCLSA-N
XLogP3.76
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 69333223
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
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
Tert-butyl piperidine-1-carboxylate;ethyl 2-[(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetate
CID 153586587
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]piperidine-1-carboxylate
CID 162703259
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate (CID 146609742) is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate is CCOC(=O)CN(C(=O)C(C)(C)CC(F)(F)F)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate?
The InChIKey is ZZRMWNOIPUXVSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H33F3N2O5/c1-7-29-15(26)12-25(16(27)19(5,6)13-20(21,22)23)14-9-8-10-24(11-14)17(28)30-18(2,3)4/h14H,7-13H2,1-6H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 3.76, 6 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)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 146609742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).