tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate

C29H44Cl2N4O3 — CID 10674524

About tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 10674524) has the molecular formula C29H44Cl2N4O3 and a molecular weight of 567.60 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 10674524
• Molecular Formula: C29H44Cl2N4O3
• Molecular Weight: 567.60 g/mol
• Exact Mass: 566.28
• IUPAC Name: tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(CCCN2CCN(CC(=O)N3CCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C29H44Cl2N4O3/c1-28(2,3)38-27(37)35-15-7-11-29(22-35,23-8-9-24(30)25(31)20-23)10-6-12-32-16-18-33(19-17-32)21-26(36)34-13-4-5-14-34/h8-9,20H,4-7,10-19,21-22H2,1-3H3
• InChIKey: IXZFNSJDEHFTHI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate (CID 10674524) is tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCCN2CCN(CC(=O)N3CCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate?

The InChIKey is IXZFNSJDEHFTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44Cl2N4O3/c1-28(2,3)38-27(37)35-15-7-11-29(22-35,23-8-9-24(30)25(31)20-23)10-6-12-32-16-18-33(19-17-32)21-26(36)34-13-4-5-14-34/h8-9,20H,4-7,10-19,21-22H2,1-3H3.

What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate?

tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 567.60 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 10674524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).