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

C28H35ClN4O5 — CID 140934037

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

tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 140934037) has the molecular formula C28H35ClN4O5 and a molecular weight of 543.06 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
• PubChem CID: 140934037
• Molecular Formula: C28H35ClN4O5
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.23
• IUPAC Name: tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
• SMILES: COC1C(c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2)=NOC1(C)C
• InChI: InChI=1S/C28H35ClN4O5/c1-27(2,3)37-26(35)32-16-8-9-20(17-32)33(24-21(29)10-7-15-30-24)25(34)19-13-11-18(12-14-19)22-23(36-6)28(4,5)38-31-22/h7,10-15,20,23H,8-9,16-17H2,1-6H3/t20-,23?/m1/s1
• InChIKey: JCBYGRREFVLNBZ-PPUHSXQSSA-N
• XLogP: 5.31
• TPSA: 93.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	5.31
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-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate (CID 140934037) is tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate is COC1C(c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2)=NOC1(C)C.

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

The InChIKey is JCBYGRREFVLNBZ-PPUHSXQSSA-N. The full InChI is InChI=1S/C28H35ClN4O5/c1-27(2,3)37-26(35)32-16-8-9-20(17-32)33(24-21(29)10-7-15-30-24)25(34)19-13-11-18(12-14-19)22-23(36-6)28(4,5)38-31-22/h7,10-15,20,23H,8-9,16-17H2,1-6H3/t20-,23?/m1/s1.

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

tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 543.06 g/mol, XLogP of 5.31, 5 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-2-pyridinyl)-[4-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140934037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).