benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate

C33H39F2N5O5 — CID 66693526

About benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate

benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate (PubChem CID 66693526) has the molecular formula C33H39F2N5O5 and a molecular weight of 623.70 g/mol. Its IUPAC name is benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate
• PubChem CID: 66693526
• Molecular Formula: C33H39F2N5O5
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.29
• IUPAC Name: benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate
• SMILES: CCCCOC(=O)NC1CCCN(C(=O)OCc2ccccc2)C1(COc1cncnc1)N1CCC(c2cc(F)ccc2F)C1
• InChI: InChI=1S/C33H39F2N5O5/c1-2-3-16-43-31(41)38-30-10-7-14-40(32(42)44-21-24-8-5-4-6-9-24)33(30,22-45-27-18-36-23-37-19-27)39-15-13-25(20-39)28-17-26(34)11-12-29(28)35/h4-6,8-9,11-12,17-19,23,25,30H,2-3,7,10,13-16,20-22H2,1H3,(H,38,41)
• InChIKey: FWCATZQLKMOFTE-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate?

The IUPAC name of benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate (CID 66693526) is benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate is CCCCOC(=O)NC1CCCN(C(=O)OCc2ccccc2)C1(COc1cncnc1)N1CCC(c2cc(F)ccc2F)C1.

What is the InChIKey of benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate?

The InChIKey is FWCATZQLKMOFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O5/c1-2-3-16-43-31(41)38-30-10-7-14-40(32(42)44-21-24-8-5-4-6-9-24)33(30,22-45-27-18-36-23-37-19-27)39-15-13-25(20-39)28-17-26(34)11-12-29(28)35/h4-6,8-9,11-12,17-19,23,25,30H,2-3,7,10,13-16,20-22H2,1H3,(H,38,41).

What are the key properties of benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate?

benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate has a molecular weight of 623.70 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 66693526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).