2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid

C23H31ClN2O6 — CID 149286322

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

2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (PubChem CID 149286322) has the molecular formula C23H31ClN2O6 and a molecular weight of 466.96 g/mol. Its IUPAC name is 2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
• PubChem CID: 149286322
• Molecular Formula: C23H31ClN2O6
• Molecular Weight: 466.96 g/mol
• Exact Mass: 466.19
• IUPAC Name: 2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
• SMILES: CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCC(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C23H31ClN2O6/c1-22(2,3)32-15(27)12-13-7-9-23(4,10-8-13)25-20(29)19(28)18-17(24)16(21(30)31)14-6-5-11-26(14)18/h13H,5-12H2,1-4H3,(H,25,29)(H,30,31)
• InChIKey: XTYRCBITEDCKBK-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 114.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.96
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (CID 149286322) is 2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.

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

The canonical SMILES for 2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCC(CC(=O)OC(C)(C)C)CC1.

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

The InChIKey is XTYRCBITEDCKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O6/c1-22(2,3)32-15(27)12-13-7-9-23(4,10-8-13)25-20(29)19(28)18-17(24)16(21(30)31)14-6-5-11-26(14)18/h13H,5-12H2,1-4H3,(H,25,29)(H,30,31).

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

2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid has a molecular weight of 466.96 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 149286322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).