1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate

C32H40FN5O6 — CID 58355374

IUPAC1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N(CC(C)C)C(=O)c2nnn(-c3ccccc3F)c2COc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H40FN5O6/c1-21(2)17-37(23-16-22(30(40)42-6)18-36(19-23)31(41)44-32(3,4)5)29(39)28-27(20-43-24-12-8-7-9-13-24)38(35-34-28)26-15-11-10-14-25(26)33/h7-15,21-23H,16-20H2,1-6H3/t22-,23+/m1/s1
InChIKeyQQDFSBSABDOTOP-PKTZIBPZSA-N
MW609.70 g/mol
LogP4.88
Rot. Bonds9

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate (PubChem CID 58355374) has the molecular formula C32H40FN5O6 and a molecular weight of 609.70 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
PubChem CID58355374
Molecular FormulaC32H40FN5O6
Molecular Weight609.70 g/mol
Exact Mass609.30
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N(CC(C)C)C(=O)c2nnn(-c3ccccc3F)c2COc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H40FN5O6/c1-21(2)17-37(23-16-22(30(40)42-6)18-36(19-23)31(41)44-32(3,4)5)29(39)28-27(20-43-24-12-8-7-9-13-24)38(35-34-28)26-15-11-10-14-25(26)33/h7-15,21-23H,16-20H2,1-6H3/t22-,23+/m1/s1
InChIKeyQQDFSBSABDOTOP-PKTZIBPZSA-N
XLogP4.88
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355381
(3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67321220
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 58355471
(3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid
CID 70872313
(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 70872169
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 59625431
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 58355111
(3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59625461
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 59625199
tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355365
5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
CID 58355580
(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid
CID 67321434

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate (CID 58355374) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1C[C@H](N(CC(C)C)C(=O)c2nnn(-c3ccccc3F)c2COc2ccccc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The InChIKey is QQDFSBSABDOTOP-PKTZIBPZSA-N. The full InChI is InChI=1S/C32H40FN5O6/c1-21(2)17-37(23-16-22(30(40)42-6)18-36(19-23)31(41)44-32(3,4)5)29(39)28-27(20-43-24-12-8-7-9-13-24)38(35-34-28)26-15-11-10-14-25(26)33/h7-15,21-23H,16-20H2,1-6H3/t22-,23+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate has a molecular weight of 609.70 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 58355374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).