ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate

C16H25F3N2O3 — CID 146609900

IUPACethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCN(C)C1
InChIInChI=1S/C16H25F3N2O3/c1-3-24-13(22)11-21(12-6-4-9-20(2)10-12)14(23)15(7-5-8-15)16(17,18)19/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyWWTMSPPJDDCDNI-LBPRGKRZSA-N
MW350.38 g/mol
LogP2.20
Rot. Bonds5

About ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate

ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate (PubChem CID 146609900) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate
PubChem CID146609900
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Nameethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCN(C)C1
InChIInChI=1S/C16H25F3N2O3/c1-3-24-13(22)11-21(12-6-4-9-20(2)10-12)14(23)15(7-5-8-15)16(17,18)19/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyWWTMSPPJDDCDNI-LBPRGKRZSA-N
XLogP2.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate 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
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate
CID 146609742
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid
CID 152735397
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
methyl 2-[[(2S)-1-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(2,2,2-trifluoroacetyl)amino]acetate
CID 169914455
2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid
CID 175140776
Tert-butyl 3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate
CID 175145343
Tert-butyl 3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate
CID 175146786
1-[2,6-Dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazin-1-yl]-2-methoxyethanone
CID 166244968

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate (CID 146609900) is ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate is CCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCN(C)C1.
What is the InChIKey of ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate?
The InChIKey is WWTMSPPJDDCDNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-3-24-13(22)11-21(12-6-4-9-20(2)10-12)14(23)15(7-5-8-15)16(17,18)19/h12H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate?
ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate has a molecular weight of 350.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-1-methylpiperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetate is sourced from PubChem (CID 146609900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).