chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C35H57ClN4O14 — CID 167703203

About chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 167703203) has the molecular formula C35H57ClN4O14 and a molecular weight of 793.31 g/mol. Its IUPAC name is chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 167703203
• Molecular Formula: C35H57ClN4O14
• Molecular Weight: 793.31 g/mol
• Exact Mass: 792.36
• IUPAC Name: chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: C.CCOC(=O)OCCl.CCOC(=O)OCOC(=O)[C@H]1[C@@H](C(=O)N2CCN(C)CC2)[C@@H]2CC[C@H]1O2.CN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@@H]2O3)CC1
• InChI: InChI=1S/C17H26N2O7.C13H20N2O4.C4H7ClO3.CH4/c1-3-23-17(22)25-10-24-16(21)14-12-5-4-11(26-12)13(14)15(20)19-8-6-18(2)7-9-19;1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18;1-2-7-4(6)8-3-5;/h11-14H,3-10H2,1-2H3;8-11H,2-7H2,1H3,(H,17,18);2-3H2,1H3;1H4/t11-,12+,13-,14+;8-,9+,10-,11+;;/m00../s1
• InChIKey: YSAKUTREVSCXJR-DJOJSELLSA-N
• XLogP: 1.86
• TPSA: 200.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.31
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 167703203) is chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is C.CCOC(=O)OCCl.CCOC(=O)OCOC(=O)[C@H]1[C@@H](C(=O)N2CCN(C)CC2)[C@@H]2CC[C@H]1O2.CN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@@H]2O3)CC1.

What is the InChIKey of chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is YSAKUTREVSCXJR-DJOJSELLSA-N. The full InChI is InChI=1S/C17H26N2O7.C13H20N2O4.C4H7ClO3.CH4/c1-3-23-17(22)25-10-24-16(21)14-12-5-4-11(26-12)13(14)15(20)19-8-6-18(2)7-9-19;1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18;1-2-7-4(6)8-3-5;/h11-14H,3-10H2,1-2H3;8-11H,2-7H2,1H3,(H,17,18);2-3H2,1H3;1H4/t11-,12+,13-,14+;8-,9+,10-,11+;;/m00../s1.

What are the key properties of chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 793.31 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 167703203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).