tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate

C17H23NO3 — CID 90295644

IUPACtert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCOc1cccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H23NO3/c1-5-6-10-20-15-9-7-8-13-11-18(12-14(13)15)16(19)21-17(2,3)4/h5,7-9H,1,6,10-12H2,2-4H3
InChIKeyCVJONFBNIYCLFY-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 90295644) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID90295644
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCOc1cccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H23NO3/c1-5-6-10-20-15-9-7-8-13-11-18(12-14(13)15)16(19)21-17(2,3)4/h5,7-9H,1,6,10-12H2,2-4H3
InChIKeyCVJONFBNIYCLFY-UHFFFAOYSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154641170
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126837447

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate (CID 90295644) is tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate is C=CCCOc1cccc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is CVJONFBNIYCLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-6-10-20-15-9-7-8-13-11-18(12-14(13)15)16(19)21-17(2,3)4/h5,7-9H,1,6,10-12H2,2-4H3.
What are the key properties of tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 90295644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).