tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate

C20H28N2O5 — CID 177238959

IUPACtert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(cc1N1CCCC(C)(O)C1=O)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-18(24)21-11-13-9-15(16(26-5)10-14(13)12-21)22-8-6-7-20(4,25)17(22)23/h9-10,25H,6-8,11-12H2,1-5H3
InChIKeyHWOOZWWMJCQOJO-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177238959) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID177238959
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(cc1N1CCCC(C)(O)C1=O)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-18(24)21-11-13-9-15(16(26-5)10-14(13)12-21)22-8-6-7-20(4,25)17(22)23/h9-10,25H,6-8,11-12H2,1-5H3
InChIKeyHWOOZWWMJCQOJO-UHFFFAOYSA-N
XLogP2.82
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 177239052
tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 177238824
tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 165141588
tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
CID 139491021
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721797
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 126455566
tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167272919
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate (CID 177238959) is tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate is COc1cc2c(cc1N1CCCC(C)(O)C1=O)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is HWOOZWWMJCQOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-19(2,3)27-18(24)21-11-13-9-15(16(26-5)10-14(13)12-21)22-8-6-7-20(4,25)17(22)23/h9-10,25H,6-8,11-12H2,1-5H3.
What are the key properties of tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177238959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).