tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate

C28H35Cl2N3O4 — CID 142522190

About tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 142522190) has the molecular formula C28H35Cl2N3O4 and a molecular weight of 548.51 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 142522190
• Molecular Formula: C28H35Cl2N3O4
• Molecular Weight: 548.51 g/mol
• Exact Mass: 547.20
• IUPAC Name: tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate
• SMILES: Cc1cc(N2CC[C@H](Oc3ccc(NC(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)cc3Cl)C2)ccc1Cl
• InChI: InChI=1S/C28H35Cl2N3O4/c1-18-15-20(9-10-22(18)29)32-14-12-21(17-32)36-25-11-8-19(16-23(25)30)31-26(34)24-7-5-6-13-33(24)27(35)37-28(2,3)4/h8-11,15-16,21,24H,5-7,12-14,17H2,1-4H3,(H,31,34)/t21-,24+/m0/s1
• InChIKey: UIVPBEOVJAUQIY-XUZZJYLKSA-N
• XLogP: 6.69
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate (CID 142522190) is tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate is Cc1cc(N2CC[C@H](Oc3ccc(NC(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)cc3Cl)C2)ccc1Cl.

What is the InChIKey of tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is UIVPBEOVJAUQIY-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H35Cl2N3O4/c1-18-15-20(9-10-22(18)29)32-14-12-21(17-32)36-25-11-8-19(16-23(25)30)31-26(34)24-7-5-6-13-33(24)27(35)37-28(2,3)4/h8-11,15-16,21,24H,5-7,12-14,17H2,1-4H3,(H,31,34)/t21-,24+/m0/s1.

What are the key properties of tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 548.51 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142522190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).