[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C24H30N2O5 — CID 25162135

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H30N2O5/c1-24(2,3)26(15-17-9-5-4-6-10-17)20(27)16-31-21(28)13-14-25-22(29)18-11-7-8-12-19(18)23(25)30/h4-10,18-19H,11-16H2,1-3H3
InChIKeyBXHUUGIKQBUDNP-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.70
Rot. Bonds7

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 25162135) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID25162135
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H30N2O5/c1-24(2,3)26(15-17-9-5-4-6-10-17)20(27)16-31-21(28)13-14-25-22(29)18-11-7-8-12-19(18)23(25)30/h4-10,18-19H,11-16H2,1-3H3
InChIKeyBXHUUGIKQBUDNP-UHFFFAOYSA-N
XLogP2.70
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 25162135) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is BXHUUGIKQBUDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-24(2,3)26(15-17-9-5-4-6-10-17)20(27)16-31-21(28)13-14-25-22(29)18-11-7-8-12-19(18)23(25)30/h4-10,18-19H,11-16H2,1-3H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 426.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 25162135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).