tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate

C30H44FN5O5 — CID 58355207

IUPACtert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C3CO3)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccccc1F
InChIInChI=1S/C30H44FN5O5/c1-20(2)16-35(22-15-21(26-19-40-26)17-34(18-22)29(38)41-30(3,4)5)28(37)27-25(13-9-10-14-39-6)36(33-32-27)24-12-8-7-11-23(24)31/h7-8,11-12,20-22,26H,9-10,13-19H2,1-6H3/t21-,22+,26?/m1/s1
InChIKeyFTLYVODSWNYTBE-SGNGHUOJSA-N
MW573.71 g/mol
LogP4.50
Rot. Bonds11

About tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate (PubChem CID 58355207) has the molecular formula C30H44FN5O5 and a molecular weight of 573.71 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate
PubChem CID58355207
Molecular FormulaC30H44FN5O5
Molecular Weight573.71 g/mol
Exact Mass573.33
IUPAC Nametert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C3CO3)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccccc1F
InChIInChI=1S/C30H44FN5O5/c1-20(2)16-35(22-15-21(26-19-40-26)17-34(18-22)29(38)41-30(3,4)5)28(37)27-25(13-9-10-14-39-6)36(33-32-27)24-12-8-7-11-23(24)31/h7-8,11-12,20-22,26H,9-10,13-19H2,1-6H3/t21-,22+,26?/m1/s1
InChIKeyFTLYVODSWNYTBE-SGNGHUOJSA-N
XLogP4.50
TPSA102.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate (CID 58355207) is tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C3CO3)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccccc1F.
What is the InChIKey of tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate?
The InChIKey is FTLYVODSWNYTBE-SGNGHUOJSA-N. The full InChI is InChI=1S/C30H44FN5O5/c1-20(2)16-35(22-15-21(26-19-40-26)17-34(18-22)29(38)41-30(3,4)5)28(37)27-25(13-9-10-14-39-6)36(33-32-27)24-12-8-7-11-23(24)31/h7-8,11-12,20-22,26H,9-10,13-19H2,1-6H3/t21-,22+,26?/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate has a molecular weight of 573.71 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(oxiran-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58355207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).