tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate

C24H42N6O6 — CID 19071044

About tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 19071044) has the molecular formula C24H42N6O6 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 19071044
• Molecular Formula: C24H42N6O6
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.32
• IUPAC Name: tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: [H]/N=C(\N)C1CC(CCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H42N6O6/c1-24(2,3)36-23(33)30-8-6-17(13-19(30)21(25)26)5-7-29-15-18(35-22(29)32)14-27-9-11-28(12-10-27)16-20(31)34-4/h17-19H,5-16H2,1-4H3,(H3,25,26)
• InChIKey: CQEPUYVNONPDRK-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate (CID 19071044) is tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate is [H]/N=C(\N)C1CC(CCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is CQEPUYVNONPDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O6/c1-24(2,3)36-23(33)30-8-6-17(13-19(30)21(25)26)5-7-29-15-18(35-22(29)32)14-27-9-11-28(12-10-27)16-20(31)34-4/h17-19H,5-16H2,1-4H3,(H3,25,26).

What are the key properties of tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 19071044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).