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

C16H23NO3 — CID 134859322

IUPACtert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CCCO)cc2C1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-13-7-6-12(5-4-8-18)9-14(13)11-17/h6-7,9,18H,4-5,8,10-11H2,1-3H3
InChIKeyWNJJWKIMEJWPFU-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.86
Rot. Bonds3

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

tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 134859322) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID134859322
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CCCO)cc2C1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-13-7-6-12(5-4-8-18)9-14(13)11-17/h6-7,9,18H,4-5,8,10-11H2,1-3H3
InChIKeyWNJJWKIMEJWPFU-UHFFFAOYSA-N
XLogP2.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate (CID 134859322) is tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(CCCO)cc2C1.
What is the InChIKey of tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WNJJWKIMEJWPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-13-7-6-12(5-4-8-18)9-14(13)11-17/h6-7,9,18H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 134859322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).