tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate

C28H33ClN4O5 — CID 140933979

About tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 140933979) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
• PubChem CID: 140933979
• Molecular Formula: C28H33ClN4O5
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.21
• IUPAC Name: tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccnc(N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1Cl
• InChI: InChI=1S/C28H33ClN4O5/c1-17-13-14-30-24(21(17)29)33(20-8-7-15-32(16-20)26(36)37-27(2,3)4)25(35)19-11-9-18(10-12-19)22-23(34)28(5,6)38-31-22/h9-14,20H,7-8,15-16H2,1-6H3/t20-/m1/s1
• InChIKey: CARRXZWZPAETLX-HXUWFJFHSA-N
• XLogP: 5.17
• TPSA: 101.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate (CID 140933979) is tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate is Cc1ccnc(N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1Cl.

What is the InChIKey of tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?

The InChIKey is CARRXZWZPAETLX-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-17-13-14-30-24(21(17)29)33(20-8-7-15-32(16-20)26(36)37-27(2,3)4)25(35)19-11-9-18(10-12-19)22-23(34)28(5,6)38-31-22/h9-14,20H,7-8,15-16H2,1-6H3/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 541.05 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(3-chloro-4-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140933979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).