tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

C28H36N4O4 — CID 56514659

About tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56514659) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
• PubChem CID: 56514659
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
• SMILES: CN(CCCc1cc(-c2ccccc2)no1)C(=O)c1cccn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H36N4O4/c1-28(2,3)35-27(34)31-18-14-22(15-19-31)32-17-9-13-25(32)26(33)30(4)16-8-12-23-20-24(29-36-23)21-10-6-5-7-11-21/h5-7,9-11,13,17,20,22H,8,12,14-16,18-19H2,1-4H3
• InChIKey: UINGYMFVLNDRIN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 80.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56514659) is tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is CN(CCCc1cc(-c2ccccc2)no1)C(=O)c1cccn1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?

The InChIKey is UINGYMFVLNDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-28(2,3)35-27(34)31-18-14-22(15-19-31)32-17-9-13-25(32)26(33)30(4)16-8-12-23-20-24(29-36-23)21-10-6-5-7-11-21/h5-7,9-11,13,17,20,22H,8,12,14-16,18-19H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56514659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).