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

C32H46N2O8 — CID 159704410

IUPAC2-(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
SMILESC=C(C)C(=O)OCCNC(=O)OCC1(C)CC2C=CC1(C)C2.C=C(C)C(=O)OCCNC(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C17H25NO4.C15H21NO4/c1-12(2)14(19)21-8-7-18-15(20)22-11-17(4)10-13-5-6-16(17,3)9-13;1-10(2)14(17)19-6-5-16-15(18)20-9-13-8-11-3-4-12(13)7-11/h5-6,13H,1,7-11H2,2-4H3,(H,18,20);3-4,11-13H,1,5-9H2,2H3,(H,16,18)
InChIKeyMYAKJCMCWCPDFY-UHFFFAOYSA-N
MW586.73 g/mol
LogP4.87
Rot. Bonds12

About 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

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 (PubChem CID 159704410) has the molecular formula C32H46N2O8 and a molecular weight of 586.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159704410
Molecular FormulaC32H46N2O8
Molecular Weight586.73 g/mol
Exact Mass586.33
IUPAC Name2-(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
SMILESC=C(C)C(=O)OCCNC(=O)OCC1(C)CC2C=CC1(C)C2.C=C(C)C(=O)OCCNC(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C17H25NO4.C15H21NO4/c1-12(2)14(19)21-8-7-18-15(20)22-11-17(4)10-13-5-6-16(17,3)9-13;1-10(2)14(17)19-6-5-16-15(18)20-9-13-8-11-3-4-12(13)7-11/h5-6,13H,1,7-11H2,2-4H3,(H,18,20);3-4,11-13H,1,5-9H2,2H3,(H,16,18)
InChIKeyMYAKJCMCWCPDFY-UHFFFAOYSA-N
XLogP4.87
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 54.87
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
2-[(4-methylcyclohexyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 126547486
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
2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 91219678
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
2-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 165341124
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
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
2-[[2-(4-methoxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-phenylethoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 102082224
2-[(1-methylcyclopentyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257839
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCNC(=O)OCC1(C)CC2C=CC1(C)C2.C=C(C)C(=O)OCCNC(=O)OCC1CC2C=CC1C2.
What is the InChIKey of 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?
The InChIKey is MYAKJCMCWCPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4.C15H21NO4/c1-12(2)14(19)21-8-7-18-15(20)22-11-17(4)10-13-5-6-16(17,3)9-13;1-10(2)14(17)19-6-5-16-15(18)20-9-13-8-11-3-4-12(13)7-11/h5-6,13H,1,7-11H2,2-4H3,(H,18,20);3-4,11-13H,1,5-9H2,2H3,(H,16,18).
What are the key properties of 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?
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 has a molecular weight of 586.73 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159704410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).