chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane

C21H30ClNO3 — CID 142456661

About chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane

chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane (PubChem CID 142456661) has the molecular formula C21H30ClNO3 and a molecular weight of 379.93 g/mol. Its IUPAC name is chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane.

Molecular Properties

• Compound Name: chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
• PubChem CID: 142456661
• Molecular Formula: C21H30ClNO3
• Molecular Weight: 379.93 g/mol
• Exact Mass: 379.19
• IUPAC Name: chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
• SMILES: CC.CN1CC[C@]23CCCCC2C1Cc1ccc(OC(=O)OCCl)cc13
• InChI: InChI=1S/C19H24ClNO3.C2H6/c1-21-9-8-19-7-3-2-4-15(19)17(21)10-13-5-6-14(11-16(13)19)24-18(22)23-12-20;1-2/h5-6,11,15,17H,2-4,7-10,12H2,1H3;1-2H3/t15?,17?,19-;/m1./s1
• InChIKey: ZGDSAEDQJVHDSC-NIOLYIDUSA-N
• XLogP: 5.11
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.93
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane?

The IUPAC name of chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane (CID 142456661) is chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane.

What is the SMILES notation for chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane?

The canonical SMILES for chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane is CC.CN1CC[C@]23CCCCC2C1Cc1ccc(OC(=O)OCCl)cc13.

What is the InChIKey of chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane?

The InChIKey is ZGDSAEDQJVHDSC-NIOLYIDUSA-N. The full InChI is InChI=1S/C19H24ClNO3.C2H6/c1-21-9-8-19-7-3-2-4-15(19)17(21)10-13-5-6-14(11-16(13)19)24-18(22)23-12-20;1-2/h5-6,11,15,17H,2-4,7-10,12H2,1H3;1-2H3/t15?,17?,19-;/m1./s1.

What are the key properties of chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane?

chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane has a molecular weight of 379.93 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane is sourced from PubChem (CID 142456661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).