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

C29H40BrFN6O5 — CID 58355381

IUPACtert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1CBr)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H40BrFN6O5/c1-19(2)16-36(27(39)25-24(15-30)37(33-32-25)23-9-7-6-8-22(23)31)21-14-20(26(38)34-10-12-41-13-11-34)17-35(18-21)28(40)42-29(3,4)5/h6-9,19-21H,10-18H2,1-5H3/t20-,21+/m1/s1
InChIKeyOQZDYGWHURCRIV-RTWAWAEBSA-N
MW651.58 g/mol
LogP3.88
Rot. Bonds7

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

tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 58355381) has the molecular formula C29H40BrFN6O5 and a molecular weight of 651.58 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
PubChem CID58355381
Molecular FormulaC29H40BrFN6O5
Molecular Weight651.58 g/mol
Exact Mass650.22
IUPAC Nametert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1CBr)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H40BrFN6O5/c1-19(2)16-36(27(39)25-24(15-30)37(33-32-25)23-9-7-6-8-22(23)31)21-14-20(26(38)34-10-12-41-13-11-34)17-35(18-21)28(40)42-29(3,4)5/h6-9,19-21H,10-18H2,1-5H3/t20-,21+/m1/s1
InChIKeyOQZDYGWHURCRIV-RTWAWAEBSA-N
XLogP3.88
TPSA110.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.58
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1CBr)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is OQZDYGWHURCRIV-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H40BrFN6O5/c1-19(2)16-36(27(39)25-24(15-30)37(33-32-25)23-9-7-6-8-22(23)31)21-14-20(26(38)34-10-12-41-13-11-34)17-35(18-21)28(40)42-29(3,4)5/h6-9,19-21H,10-18H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 651.58 g/mol, XLogP of 3.88, 7 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-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 58355381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).