tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate

C20H30N2O2 — CID 177221411

IUPACtert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCN1CCC(Cc2cccc3c2CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)22-13-17-7-5-6-16(18(17)14-22)12-15-8-10-21(4)11-9-15/h5-7,15H,8-14H2,1-4H3
InChIKeyQASOLTQSCRFARW-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177221411) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID177221411
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Nametert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCN1CCC(Cc2cccc3c2CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)22-13-17-7-5-6-16(18(17)14-22)12-15-8-10-21(4)11-9-15/h5-7,15H,8-14H2,1-4H3
InChIKeyQASOLTQSCRFARW-UHFFFAOYSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
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 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825950
tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid
CID 157083294
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164720580
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate
CID 142592186
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 170835784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate (CID 177221411) is tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate is CN1CCC(Cc2cccc3c2CN(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is QASOLTQSCRFARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)22-13-17-7-5-6-16(18(17)14-22)12-15-8-10-21(4)11-9-15/h5-7,15H,8-14H2,1-4H3.
What are the key properties of tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177221411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).