2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate

C20H31NO4 — CID 91219678

IUPAC2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC1(C)CC2(C)CC1(C)C(C)=C2C
InChIInChI=1S/C20H31NO4/c1-13(2)16(22)24-9-8-21-17(23)25-12-19(6)10-18(5)11-20(19,7)15(4)14(18)3/h1,8-12H2,2-7H3,(H,21,23)
InChIKeyLQRULDVLOREERI-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.99
Rot. Bonds6

About 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 91219678) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID91219678
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC1(C)CC2(C)CC1(C)C(C)=C2C
InChIInChI=1S/C20H31NO4/c1-13(2)16(22)24-9-8-21-17(23)25-12-19(6)10-18(5)11-20(19,7)15(4)14(18)3/h1,8-12H2,2-7H3,(H,21,23)
InChIKeyLQRULDVLOREERI-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-[(1-methylcyclopentyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257839
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
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-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
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
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 91219678) is 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCC1(C)CC2(C)CC1(C)C(C)=C2C.
What is the InChIKey of 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is LQRULDVLOREERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-13(2)16(22)24-9-8-21-17(23)25-12-19(6)10-18(5)11-20(19,7)15(4)14(18)3/h1,8-12H2,2-7H3,(H,21,23).
What are the key properties of 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 349.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,4,5,6-pentamethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 91219678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).