tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate

C14H23NO3 — CID 19364979

IUPACtert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CCC(CO)C2C1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-7-10-5-4-6-11(9-16)12(10)8-15/h4-5,10-12,16H,6-9H2,1-3H3
InChIKeySRVIFWYJAOQXOV-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.04
Rot. Bonds1

About tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate

tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (PubChem CID 19364979) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
PubChem CID19364979
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CCC(CO)C2C1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-7-10-5-4-6-11(9-16)12(10)8-15/h4-5,10-12,16H,6-9H2,1-3H3
InChIKeySRVIFWYJAOQXOV-UHFFFAOYSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (CID 19364979) is tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2C=CCC(CO)C2C1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is SRVIFWYJAOQXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-7-10-5-4-6-11(9-16)12(10)8-15/h4-5,10-12,16H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 19364979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).