tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate

C28H35N3O4 — CID 135004797

IUPACtert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2OC(Cc3ccccc3)=NC2Cc2ccccc2)CC1
InChIInChI=1S/C28H35N3O4/c1-28(2,3)35-27(33)31-16-14-22(15-17-31)29-26(32)25-23(18-20-10-6-4-7-11-20)30-24(34-25)19-21-12-8-5-9-13-21/h4-13,22-23,25H,14-19H2,1-3H3,(H,29,32)
InChIKeyNEKKVFPRPZHSRU-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 135004797) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate
PubChem CID135004797
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nametert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2OC(Cc3ccccc3)=NC2Cc2ccccc2)CC1
InChIInChI=1S/C28H35N3O4/c1-28(2,3)35-27(33)31-16-14-22(15-17-31)29-26(32)25-23(18-20-10-6-4-7-11-20)30-24(34-25)19-21-12-8-5-9-13-21/h4-13,22-23,25H,14-19H2,1-3H3,(H,29,32)
InChIKeyNEKKVFPRPZHSRU-UHFFFAOYSA-N
XLogP4.15
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate (CID 135004797) is tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C2OC(Cc3ccccc3)=NC2Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is NEKKVFPRPZHSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-28(2,3)35-27(33)31-16-14-22(15-17-31)29-26(32)25-23(18-20-10-6-4-7-11-20)30-24(34-25)19-21-12-8-5-9-13-21/h4-13,22-23,25H,14-19H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 135004797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).