2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid

C18H29F3N2O5 — CID 146572133

IUPAC2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCC(N(CC(=O)O)C(=O)C(C)(C)CC(F)(F)F)C1
InChIInChI=1S/C18H29F3N2O5/c1-16(2,3)28-15(27)22-8-6-7-12(9-22)23(10-13(24)25)14(26)17(4,5)11-18(19,20)21/h12H,6-11H2,1-5H3,(H,24,25)
InChIKeyDXSGSKQMSNGAPA-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.28
Rot. Bonds5

About 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid (PubChem CID 146572133) has the molecular formula C18H29F3N2O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid
PubChem CID146572133
Molecular FormulaC18H29F3N2O5
Molecular Weight410.43 g/mol
Exact Mass410.20
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCC(N(CC(=O)O)C(=O)C(C)(C)CC(F)(F)F)C1
InChIInChI=1S/C18H29F3N2O5/c1-16(2,3)28-15(27)22-8-6-7-12(9-22)23(10-13(24)25)14(26)17(4,5)11-18(19,20)21/h12H,6-11H2,1-5H3,(H,24,25)
InChIKeyDXSGSKQMSNGAPA-UHFFFAOYSA-N
XLogP3.28
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid with MolForge

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Related Compounds

2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70981254
2-[2-(Difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962230
2-[4-[[4,4-Difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
CID 141036378
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]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 151573857
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid
CID 152735397
2-[2-(4,4-Difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 156692297
2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid
CID 162510249
2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid
CID 162510416
sodium 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetate
CID 162703252

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid (CID 146572133) is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid is CC(C)(C)OC(=O)N1CCCC(N(CC(=O)O)C(=O)C(C)(C)CC(F)(F)F)C1.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid?
The InChIKey is DXSGSKQMSNGAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N2O5/c1-16(2,3)28-15(27)22-8-6-7-12(9-22)23(10-13(24)25)14(26)17(4,5)11-18(19,20)21/h12H,6-11H2,1-5H3,(H,24,25).
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid?
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid has a molecular weight of 410.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid is sourced from PubChem (CID 146572133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).