methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate

C25H34ClNO6 — CID 164976783

About methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate

methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate (PubChem CID 164976783) has the molecular formula C25H34ClNO6 and a molecular weight of 480.00 g/mol. Its IUPAC name is methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
• PubChem CID: 164976783
• Molecular Formula: C25H34ClNO6
• Molecular Weight: 480.00 g/mol
• Exact Mass: 479.21
• IUPAC Name: methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
• SMILES: COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2
• InChI: InChI=1S/C25H34ClNO6/c1-24(2,3)33-18(29)13-15-8-10-25(4,11-9-15)14-17(28)22(30)21-20(26)19(23(31)32-5)16-7-6-12-27(16)21/h15H,6-14H2,1-5H3
• InChIKey: NUPIXGBZVZQNOD-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 91.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.00
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?

The IUPAC name of methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate (CID 164976783) is methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

What is the SMILES notation for methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?

The canonical SMILES for methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate is COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2.

What is the InChIKey of methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?

The InChIKey is NUPIXGBZVZQNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNO6/c1-24(2,3)33-18(29)13-15-8-10-25(4,11-9-15)14-17(28)22(30)21-20(26)19(23(31)32-5)16-7-6-12-27(16)21/h15H,6-14H2,1-5H3.

What are the key properties of methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?

methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate has a molecular weight of 480.00 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 164976783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).