tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate

C14H18ClNO4 — CID 165141588

IUPACtert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(c(Cl)c1O)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-6-8-5-10(19-4)12(17)11(15)9(8)7-16/h5,17H,6-7H2,1-4H3
InChIKeyKVEBRAKFPPEHSB-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.30
Rot. Bonds1

About tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 165141588) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID165141588
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Nametert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(c(Cl)c1O)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-6-8-5-10(19-4)12(17)11(15)9(8)7-16/h5,17H,6-7H2,1-4H3
InChIKeyKVEBRAKFPPEHSB-UHFFFAOYSA-N
XLogP3.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 177238824
tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177239690
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
CID 86767352
tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177238631
tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 167241923
tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 177238791
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602
tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 177238959
tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 172613918
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate (CID 165141588) is tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate is COc1cc2c(c(Cl)c1O)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is KVEBRAKFPPEHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-6-8-5-10(19-4)12(17)11(15)9(8)7-16/h5,17H,6-7H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 299.75 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 165141588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).