1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate

C15H25F3N2O4 — CID 59625480

IUPAC1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NCCC(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25F3N2O4/c1-14(2,3)24-13(22)20-8-10(12(21)23-4)7-11(9-20)19-6-5-15(16,17)18/h10-11,19H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyLQFDKWVEQTXNGS-MNOVXSKESA-N
MW354.37 g/mol
LogP2.33
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate (PubChem CID 59625480) has the molecular formula C15H25F3N2O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
PubChem CID59625480
Molecular FormulaC15H25F3N2O4
Molecular Weight354.37 g/mol
Exact Mass354.18
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NCCC(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25F3N2O4/c1-14(2,3)24-13(22)20-8-10(12(21)23-4)7-11(9-20)19-6-5-15(16,17)18/h10-11,19H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyLQFDKWVEQTXNGS-MNOVXSKESA-N
XLogP2.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
Methyl 5-(dimethylamino)piperidine-3-carboxylate
CID 83828932
Lithium(1+) 1-((tert-butoxy)carbonyl)-5-(dimethylamino)piperidine-3-carboxylate
CID 137951960
(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
tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66553307
Tert-butyl 4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66611898
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoate
CID 66969867
(3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylic acid
CID 68431320
(3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68512914

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate (CID 59625480) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1C[C@H](NCCC(F)(F)F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate?
The InChIKey is LQFDKWVEQTXNGS-MNOVXSKESA-N. The full InChI is InChI=1S/C15H25F3N2O4/c1-14(2,3)24-13(22)20-8-10(12(21)23-4)7-11(9-20)19-6-5-15(16,17)18/h10-11,19H,5-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate has a molecular weight of 354.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 59625480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).