3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate

C23H36N2O8 — CID 67679308

IUPAC3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)NCC1CCCC(CNC(=O)OCCOC(=O)C(=C)C)C1
InChIInChI=1S/C23H36N2O8/c1-16(2)20(26)30-9-6-10-32-22(28)24-14-18-7-5-8-19(13-18)15-25-23(29)33-12-11-31-21(27)17(3)4/h18-19H,1,3,5-15H2,2,4H3,(H,24,28)(H,25,29)
InChIKeyQICGYJSGHKYWQC-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.87
Rot. Bonds13

About 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate

3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate (PubChem CID 67679308) has the molecular formula C23H36N2O8 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
PubChem CID67679308
Molecular FormulaC23H36N2O8
Molecular Weight468.55 g/mol
Exact Mass468.25
IUPAC Name3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)NCC1CCCC(CNC(=O)OCCOC(=O)C(=C)C)C1
InChIInChI=1S/C23H36N2O8/c1-16(2)20(26)30-9-6-10-32-22(28)24-14-18-7-5-8-19(13-18)15-25-23(29)33-12-11-31-21(27)17(3)4/h18-19H,1,3,5-15H2,2,4H3,(H,24,28)(H,25,29)
InChIKeyQICGYJSGHKYWQC-UHFFFAOYSA-N
XLogP2.87
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate
CID 134238587
2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate;bis(2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate);2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate
CID 157166319
10-[[3-(aminomethyl)cyclohexyl]methylcarbamoyloxy]decanoic acid
CID 118370007
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
2-(methylamino)ethyl N-[[3-[[2-(tert-butylamino)ethoxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 118910888
2-(ethylcarbamoyloxy)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 163302346
2-[[3-[[[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-[(3-methylcyclohexyl)methylcarbamoyloxy]propan-2-yl]oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 176734641
3-cyclohexyloxypropyl 2-methylprop-2-enoate
CID 139688731
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
(5-cyclohexyl-4-oxopentyl) 2-methylprop-2-enoate
CID 58107900
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate (CID 67679308) is 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOC(=O)NCC1CCCC(CNC(=O)OCCOC(=O)C(=C)C)C1.
What is the InChIKey of 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
The InChIKey is QICGYJSGHKYWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O8/c1-16(2)20(26)30-9-6-10-32-22(28)24-14-18-7-5-8-19(13-18)15-25-23(29)33-12-11-31-21(27)17(3)4/h18-19H,1,3,5-15H2,2,4H3,(H,24,28)(H,25,29).
What are the key properties of 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate has a molecular weight of 468.55 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 67679308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).