3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate

C32H50N2O8 — CID 123196244

IUPAC3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNC(=O)OCC1(C)CC2CC(C1)C1CC(C)(COC(=O)NCCCOC(=O)C(=C)C)CCC21
InChIInChI=1S/C32H50N2O8/c1-21(2)27(35)39-13-7-11-33-29(37)41-19-31(5)10-9-25-23-15-24(26(25)18-31)17-32(6,16-23)20-42-30(38)34-12-8-14-40-28(36)22(3)4/h23-26H,1,3,7-20H2,2,4-6H3,(H,33,37)(H,34,38)
InChIKeyOICJSWODPCTAKA-UHFFFAOYSA-N
MW590.76 g/mol
LogP5.32
Rot. Bonds14

About 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate

3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate (PubChem CID 123196244) has the molecular formula C32H50N2O8 and a molecular weight of 590.76 g/mol. Its IUPAC name is 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
PubChem CID123196244
Molecular FormulaC32H50N2O8
Molecular Weight590.76 g/mol
Exact Mass590.36
IUPAC Name3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNC(=O)OCC1(C)CC2CC(C1)C1CC(C)(COC(=O)NCCCOC(=O)C(=C)C)CCC21
InChIInChI=1S/C32H50N2O8/c1-21(2)27(35)39-13-7-11-33-29(37)41-19-31(5)10-9-25-23-15-24(26(25)18-31)17-32(6,16-23)20-42-30(38)34-12-8-14-40-28(36)22(3)4/h23-26H,1,3,7-20H2,2,4-6H3,(H,33,37)(H,34,38)
InChIKeyOICJSWODPCTAKA-UHFFFAOYSA-N
XLogP5.32
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 55.32
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-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[4,10-dimethyl-10-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123650160
5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate
CID 138735675
3-acetamidopropyl 2-methylprop-2-enoate
CID 15055173
[4-(methoxycarbonyloxymethyl)-4,9-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl]methyl methyl carbonate
CID 163949609
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
6-(3-trimethoxysilylpropylcarbamoyloxy)hexyl 2-methylprop-2-enoate
CID 171791213
2-[(1-methylcyclopentyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257839
3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 67679308
3-(3-methoxypropylcarbamoylamino)propyl 2-methylprop-2-enoate
CID 169159810
3-(5-aminopentanoylamino)propyl 2-methylprop-2-enoate
CID 118143712

Frequently Asked Questions

What is the IUPAC name of 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate (CID 123196244) is 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCNC(=O)OCC1(C)CC2CC(C1)C1CC(C)(COC(=O)NCCCOC(=O)C(=C)C)CCC21.
What is the InChIKey of 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate?
The InChIKey is OICJSWODPCTAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O8/c1-21(2)27(35)39-13-7-11-33-29(37)41-19-31(5)10-9-25-23-15-24(26(25)18-31)17-32(6,16-23)20-42-30(38)34-12-8-14-40-28(36)22(3)4/h23-26H,1,3,7-20H2,2,4-6H3,(H,33,37)(H,34,38).
What are the key properties of 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate?
3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate has a molecular weight of 590.76 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 123196244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).