(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid

C15H25F3N2O4 — CID 90880434

IUPAC(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NCCC(F)(F)F)C[C@@](C)(C(=O)O)C1
InChIInChI=1S/C15H25F3N2O4/c1-13(2,3)24-12(23)20-8-10(19-6-5-15(16,17)18)7-14(4,9-20)11(21)22/h10,19H,5-9H2,1-4H3,(H,21,22)/t10-,14+/m0/s1
InChIKeyAYNCWQSZEMVZMB-IINYFYTJSA-N
MW354.37 g/mol
LogP2.63
Rot. Bonds4

About (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid

(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid (PubChem CID 90880434) has the molecular formula C15H25F3N2O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid
PubChem CID90880434
Molecular FormulaC15H25F3N2O4
Molecular Weight354.37 g/mol
Exact Mass354.18
IUPAC Name(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NCCC(F)(F)F)C[C@@](C)(C(=O)O)C1
InChIInChI=1S/C15H25F3N2O4/c1-13(2,3)24-12(23)20-8-10(19-6-5-15(16,17)18)7-14(4,9-20)11(21)22/h10,19H,5-9H2,1-4H3,(H,21,22)/t10-,14+/m0/s1
InChIKeyAYNCWQSZEMVZMB-IINYFYTJSA-N
XLogP2.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic 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

rac-1-tert-butyl 3-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate
CID 53677987
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
CID 66553308
(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 162402427
4-(5,5-Difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 56941103
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
CID 59625480
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66969851
2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 66969854
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
CID 66969868
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
CID 66969869
(3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylic acid
CID 68431320
(S)-3-t-butoxycarbonylamino-4-(3,3-difluoro-2,6-dioxo-piperidin-1-yl)-butyric acid
CID 68508141

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid (CID 90880434) is (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](NCCC(F)(F)F)C[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid?
The InChIKey is AYNCWQSZEMVZMB-IINYFYTJSA-N. The full InChI is InChI=1S/C15H25F3N2O4/c1-13(2,3)24-12(23)20-8-10(19-6-5-15(16,17)18)7-14(4,9-20)11(21)22/h10,19H,5-9H2,1-4H3,(H,21,22)/t10-,14+/m0/s1.
What are the key properties of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid?
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid has a molecular weight of 354.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 90880434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).