2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid

C18H27F3N2O5 — CID 152735397

IUPAC2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)O)C(=O)C2(C(F)(F)F)CCC2)C1
InChIInChI=1S/C18H27F3N2O5/c1-16(2,3)28-15(27)22-9-4-6-12(10-22)23(11-13(24)25)14(26)17(7-5-8-17)18(19,20)21/h12H,4-11H2,1-3H3,(H,24,25)/t12-/m0/s1
InChIKeyZYMNHYQYTWKCAU-LBPRGKRZSA-N
MW408.42 g/mol
LogP3.03
Rot. Bonds4

About 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid

2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid (PubChem CID 152735397) has the molecular formula C18H27F3N2O5 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid
PubChem CID152735397
Molecular FormulaC18H27F3N2O5
Molecular Weight408.42 g/mol
Exact Mass408.19
IUPAC Name2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)O)C(=O)C2(C(F)(F)F)CCC2)C1
InChIInChI=1S/C18H27F3N2O5/c1-16(2,3)28-15(27)22-9-4-6-12(10-22)23(11-13(24)25)14(26)17(7-5-8-17)18(19,20)21/h12H,4-11H2,1-3H3,(H,24,25)/t12-/m0/s1
InChIKeyZYMNHYQYTWKCAU-LBPRGKRZSA-N
XLogP3.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 151573857
tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate
CID 156628102
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
Tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol
CID 170615210

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid (CID 152735397) is 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)O)C(=O)C2(C(F)(F)F)CCC2)C1.
What is the InChIKey of 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid?
The InChIKey is ZYMNHYQYTWKCAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27F3N2O5/c1-16(2,3)28-15(27)22-9-4-6-12(10-22)23(11-13(24)25)14(26)17(7-5-8-17)18(19,20)21/h12H,4-11H2,1-3H3,(H,24,25)/t12-/m0/s1.
What are the key properties of 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid?
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid has a molecular weight of 408.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]acetic acid is sourced from PubChem (CID 152735397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).