tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate

C24H32N2O4 — CID 155438388

IUPACtert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC2(CC1)CC(CN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C24H32N2O4/c1-23(2,3)30-22(29)25(4)17-9-11-24(12-10-17)13-16(14-24)15-26-20(27)18-7-5-6-8-19(18)21(26)28/h5-8,16-17H,9-15H2,1-4H3
InChIKeyMTLZSDDMEQKFLN-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate

tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate (PubChem CID 155438388) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate
PubChem CID155438388
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nametert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC2(CC1)CC(CN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C24H32N2O4/c1-23(2,3)30-22(29)25(4)17-9-11-24(12-10-17)13-16(14-24)15-26-20(27)18-7-5-6-8-19(18)21(26)28/h5-8,16-17H,9-15H2,1-4H3
InChIKeyMTLZSDDMEQKFLN-UHFFFAOYSA-N
XLogP4.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate (CID 155438388) is tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC2(CC1)CC(CN1C(=O)c3ccccc3C1=O)C2.
What is the InChIKey of tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate?
The InChIKey is MTLZSDDMEQKFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-23(2,3)30-22(29)25(4)17-9-11-24(12-10-17)13-16(14-24)15-26-20(27)18-7-5-6-8-19(18)21(26)28/h5-8,16-17H,9-15H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate?
tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate has a molecular weight of 412.53 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155438388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).