tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate

C19H26N2O2 — CID 177221301

IUPACtert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccc(C=C3CCNCC3)c2C1
InChIInChI=1S/C19H26N2O2/c1-19(2,3)23-18(22)21-12-16-6-4-5-15(17(16)13-21)11-14-7-9-20-10-8-14/h4-6,11,20H,7-10,12-13H2,1-3H3
InChIKeyGENRZCYJCTYLSN-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177221301) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID177221301
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Nametert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccc(C=C3CCNCC3)c2C1
InChIInChI=1S/C19H26N2O2/c1-19(2,3)23-18(22)21-12-16-6-4-5-15(17(16)13-21)11-14-7-9-20-10-8-14/h4-6,11,20H,7-10,12-13H2,1-3H3
InChIKeyGENRZCYJCTYLSN-UHFFFAOYSA-N
XLogP3.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate
CID 172613958
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
CID 21070954
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 162225428
tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
CID 90295644
tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
CID 68851855
tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 154766005
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 171854726
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate (CID 177221301) is tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cccc(C=C3CCNCC3)c2C1.
What is the InChIKey of tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is GENRZCYJCTYLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-19(2,3)23-18(22)21-12-16-6-4-5-15(17(16)13-21)11-14-7-9-20-10-8-14/h4-6,11,20H,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177221301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).