tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate

C21H25NO3 — CID 24766823

IUPACtert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(COCc3ccccc3)cc2C1
InChIInChI=1S/C21H25NO3/c1-21(2,3)25-20(23)22-12-18-10-9-17(11-19(18)13-22)15-24-14-16-7-5-4-6-8-16/h4-11H,12-15H2,1-3H3
InChIKeyFQPFDXUFNOZSBO-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 24766823) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID24766823
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nametert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(COCc3ccccc3)cc2C1
InChIInChI=1S/C21H25NO3/c1-21(2,3)25-20(23)22-12-18-10-9-17(11-19(18)13-22)15-24-14-16-7-5-4-6-8-16/h4-11H,12-15H2,1-3H3
InChIKeyFQPFDXUFNOZSBO-UHFFFAOYSA-N
XLogP4.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 107255096
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 156873798
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172861521
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate (CID 24766823) is tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(COCc3ccccc3)cc2C1.
What is the InChIKey of tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FQPFDXUFNOZSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)25-20(23)22-12-18-10-9-17(11-19(18)13-22)15-24-14-16-7-5-4-6-8-16/h4-11H,12-15H2,1-3H3.
What are the key properties of tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 24766823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).