ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate

C19H31NO3 — CID 42724674

IUPACethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC1CC2C=CC1C2)C(C)C(C)C
InChIInChI=1S/C19H31NO3/c1-5-23-19(22)9-8-18(21)20(14(4)13(2)3)12-17-11-15-6-7-16(17)10-15/h6-7,13-17H,5,8-12H2,1-4H3
InChIKeyLHVHACWZGCGKBM-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.41
Rot. Bonds8

About ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate

ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate (PubChem CID 42724674) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate
PubChem CID42724674
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nameethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC1CC2C=CC1C2)C(C)C(C)C
InChIInChI=1S/C19H31NO3/c1-5-23-19(22)9-8-18(21)20(14(4)13(2)3)12-17-11-15-6-7-16(17)10-15/h6-7,13-17H,5,8-12H2,1-4H3
InChIKeyLHVHACWZGCGKBM-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate (CID 42724674) is ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC1CC2C=CC1C2)C(C)C(C)C.
What is the InChIKey of ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate?
The InChIKey is LHVHACWZGCGKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-23-19(22)9-8-18(21)20(14(4)13(2)3)12-17-11-15-6-7-16(17)10-15/h6-7,13-17H,5,8-12H2,1-4H3.
What are the key properties of ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate?
ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate has a molecular weight of 321.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 42724674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).