tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate

C17H25NO2 — CID 24766822

IUPACtert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCCCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H25NO2/c1-5-6-7-13-8-9-14-11-18(12-15(14)10-13)16(19)20-17(2,3)4/h8-10H,5-7,11-12H2,1-4H3
InChIKeyDHHQHUCOHNMBTO-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 24766822) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID24766822
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCCCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H25NO2/c1-5-6-7-13-8-9-14-11-18(12-15(14)10-13)16(19)20-17(2,3)4/h8-10H,5-7,11-12H2,1-4H3
InChIKeyDHHQHUCOHNMBTO-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate (CID 24766822) is tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate is CCCCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is DHHQHUCOHNMBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-6-7-13-8-9-14-11-18(12-15(14)10-13)16(19)20-17(2,3)4/h8-10H,5-7,11-12H2,1-4H3.
What are the key properties of tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-butyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 24766822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).