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

C30H46N2O8 — CID 123650160

IUPAC2-[[4,10-dimethyl-10-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC1(C)CC2CC(C1)C1CC(C)(COC(=O)NCCOC(=O)C(=C)C)CCC21
InChIInChI=1S/C30H46N2O8/c1-19(2)25(33)37-11-9-31-27(35)39-17-29(5)8-7-23-21-13-22(24(23)16-29)15-30(6,14-21)18-40-28(36)32-10-12-38-26(34)20(3)4/h21-24H,1,3,7-18H2,2,4-6H3,(H,31,35)(H,32,36)
InChIKeyPRNYLCWANWOOCV-UHFFFAOYSA-N
MW562.70 g/mol
LogP4.54
Rot. Bonds12

About 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

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 (PubChem CID 123650160) has the molecular formula C30H46N2O8 and a molecular weight of 562.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4,10-dimethyl-10-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID123650160
Molecular FormulaC30H46N2O8
Molecular Weight562.70 g/mol
Exact Mass562.33
IUPAC Name2-[[4,10-dimethyl-10-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC1(C)CC2CC(C1)C1CC(C)(COC(=O)NCCOC(=O)C(=C)C)CCC21
InChIInChI=1S/C30H46N2O8/c1-19(2)25(33)37-11-9-31-27(35)39-17-29(5)8-7-23-21-13-22(24(23)16-29)15-30(6,14-21)18-40-28(36)32-10-12-38-26(34)20(3)4/h21-24H,1,3,7-18H2,2,4-6H3,(H,31,35)(H,32,36)
InChIKeyPRNYLCWANWOOCV-UHFFFAOYSA-N
XLogP4.54
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.54
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 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 with MolForge

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Related Compounds

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
5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate
CID 138735675
2-[(1-methylcyclopentyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257839
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
[4-(methoxycarbonyloxymethyl)-4,9-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl]methyl methyl carbonate
CID 163949609
2-[(4-methylcyclohexyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 126547486
2-(2-bicyclo[2.2.1]hept-5-enylmethoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-[(1,2-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 159704410
2-[(1-cyclopentylcyclohexyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257882
2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 91219678
2-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 165341124
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCNC(=O)OCC1(C)CC2CC(C1)C1CC(C)(COC(=O)NCCOC(=O)C(=C)C)CCC21.
What is the InChIKey of 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?
The InChIKey is PRNYLCWANWOOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O8/c1-19(2)25(33)37-11-9-31-27(35)39-17-29(5)8-7-23-21-13-22(24(23)16-29)15-30(6,14-21)18-40-28(36)32-10-12-38-26(34)20(3)4/h21-24H,1,3,7-18H2,2,4-6H3,(H,31,35)(H,32,36).
What are the key properties of 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?
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 has a molecular weight of 562.70 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123650160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).