tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate

C18H23NO3 — CID 135003860

IUPACtert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate
SMILESC=C[C@@H]1c2ccccc2C(=O)N(C(=O)OC(C)(C)C)[C@H]1CC
InChIInChI=1S/C18H23NO3/c1-6-12-13-10-8-9-11-14(13)16(20)19(15(12)7-2)17(21)22-18(3,4)5/h6,8-12,15H,1,7H2,2-5H3/t12-,15+/m1/s1
InChIKeyDUBWRFCQWOFHIW-DOMZBBRYSA-N
MW301.39 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate

tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 135003860) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate
PubChem CID135003860
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate
SMILESC=C[C@@H]1c2ccccc2C(=O)N(C(=O)OC(C)(C)C)[C@H]1CC
InChIInChI=1S/C18H23NO3/c1-6-12-13-10-8-9-11-14(13)16(20)19(15(12)7-2)17(21)22-18(3,4)5/h6,8-12,15H,1,7H2,2-5H3/t12-,15+/m1/s1
InChIKeyDUBWRFCQWOFHIW-DOMZBBRYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate (CID 135003860) is tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate is C=C[C@@H]1c2ccccc2C(=O)N(C(=O)OC(C)(C)C)[C@H]1CC.
What is the InChIKey of tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate?
The InChIKey is DUBWRFCQWOFHIW-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-6-12-13-10-8-9-11-14(13)16(20)19(15(12)7-2)17(21)22-18(3,4)5/h6,8-12,15H,1,7H2,2-5H3/t12-,15+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate?
tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 135003860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).