benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H26N2O6 — CID 59575641

IUPACbenzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)C(C1CC2CCC(C1)N2C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H26N2O6/c1-33-25(31)22(28-23(29)20-9-5-6-10-21(20)24(28)30)17-13-18-11-12-19(14-17)27(18)26(32)34-15-16-7-3-2-4-8-16/h2-10,17-19,22H,11-15H2,1H3
InChIKeyOTQILZDPQTXXBK-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.40
Rot. Bonds5

About benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59575641) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59575641
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Namebenzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)C(C1CC2CCC(C1)N2C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H26N2O6/c1-33-25(31)22(28-23(29)20-9-5-6-10-21(20)24(28)30)17-13-18-11-12-19(14-17)27(18)26(32)34-15-16-7-3-2-4-8-16/h2-10,17-19,22H,11-15H2,1H3
InChIKeyOTQILZDPQTXXBK-UHFFFAOYSA-N
XLogP3.40
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68795353
benzyl 3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162235352
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 51030345
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate
CID 23249081
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59575641) is benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)C(C1CC2CCC(C1)N2C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OTQILZDPQTXXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-33-25(31)22(28-23(29)20-9-5-6-10-21(20)24(28)30)17-13-18-11-12-19(14-17)27(18)26(32)34-15-16-7-3-2-4-8-16/h2-10,17-19,22H,11-15H2,1H3.
What are the key properties of benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59575641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).