tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate

C15H23NO3 — CID 123524992

IUPACtert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate
SMILESCC1=CCC2CN(C(=O)OC(C)(C)C)C(CO)C2=C1
InChIInChI=1S/C15H23NO3/c1-10-5-6-11-8-16(13(9-17)12(11)7-10)14(18)19-15(2,3)4/h5,7,11,13,17H,6,8-9H2,1-4H3
InChIKeyRCYZRFXHXGKKRV-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate

tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate (PubChem CID 123524992) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate
PubChem CID123524992
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate
SMILESCC1=CCC2CN(C(=O)OC(C)(C)C)C(CO)C2=C1
InChIInChI=1S/C15H23NO3/c1-10-5-6-11-8-16(13(9-17)12(11)7-10)14(18)19-15(2,3)4/h5,7,11,13,17H,6,8-9H2,1-4H3
InChIKeyRCYZRFXHXGKKRV-UHFFFAOYSA-N
XLogP2.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate (CID 123524992) is tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate is CC1=CCC2CN(C(=O)OC(C)(C)C)C(CO)C2=C1.
What is the InChIKey of tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate?
The InChIKey is RCYZRFXHXGKKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-5-6-11-8-16(13(9-17)12(11)7-10)14(18)19-15(2,3)4/h5,7,11,13,17H,6,8-9H2,1-4H3.
What are the key properties of tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate?
tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(hydroxymethyl)-6-methyl-1,3,3a,4-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 123524992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).