tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate

C28H36N2O5 — CID 59713394

IUPACtert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate
SMILESCOc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C28H36N2O5/c1-18-15-19(2)17-21(16-18)24(31)28(11-13-30(14-12-28)26(33)35-27(4,5)6)29-25(32)22-9-8-10-23(34-7)20(22)3/h8-10,15-17H,11-14H2,1-7H3,(H,29,32)
InChIKeyMRYTWZJMYKPILJ-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate

tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate (PubChem CID 59713394) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate
PubChem CID59713394
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Nametert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate
SMILESCOc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C28H36N2O5/c1-18-15-19(2)17-21(16-18)24(31)28(11-13-30(14-12-28)26(33)35-27(4,5)6)29-25(32)22-9-8-10-23(34-7)20(22)3/h8-10,15-17H,11-14H2,1-7H3,(H,29,32)
InChIKeyMRYTWZJMYKPILJ-UHFFFAOYSA-N
XLogP5.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate (CID 59713394) is tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate is COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is MRYTWZJMYKPILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18-15-19(2)17-21(16-18)24(31)28(11-13-30(14-12-28)26(33)35-27(4,5)6)29-25(32)22-9-8-10-23(34-7)20(22)3/h8-10,15-17H,11-14H2,1-7H3,(H,29,32).
What are the key properties of tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate?
tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59713394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).