(8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C24H30N2O6 — CID 57397987

IUPAC(8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCN1CC(OC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C2CC1C1OC(C)(C)OC21
InChIInChI=1S/C24H30N2O6/c1-5-25-12-18(15-11-17(25)21-20(15)31-24(3,4)32-21)30-23(29)14-8-6-7-9-16(14)26-19(27)10-13(2)22(26)28/h6-9,13,15,17-18,20-21H,5,10-12H2,1-4H3
InChIKeyKIWMQFVGCTUQCE-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.36
Rot. Bonds4

About (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

(8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 57397987) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID57397987
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCN1CC(OC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C2CC1C1OC(C)(C)OC21
InChIInChI=1S/C24H30N2O6/c1-5-25-12-18(15-11-17(25)21-20(15)31-24(3,4)32-21)30-23(29)14-8-6-7-9-16(14)26-19(27)10-13(2)22(26)28/h6-9,13,15,17-18,20-21H,5,10-12H2,1-4H3
InChIKeyKIWMQFVGCTUQCE-UHFFFAOYSA-N
XLogP2.36
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylpiperidin-4-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 134866440
(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 134865858
[(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 10623606
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 102332622
pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 10592050
(1-methylpiperidin-2-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 101369720
[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57392655
1-[2-(aminomethyl)phenyl]-3-methylpyrrolidine-2,5-dione
CID 61038416
[(6S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 42622685
[(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 125039019
[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17S,18R)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 129471045
[(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 10794796

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 57397987) is (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is CCN1CC(OC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C2CC1C1OC(C)(C)OC21.
What is the InChIKey of (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is KIWMQFVGCTUQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-5-25-12-18(15-11-17(25)21-20(15)31-24(3,4)32-21)30-23(29)14-8-6-7-9-16(14)26-19(27)10-13(2)22(26)28/h6-9,13,15,17-18,20-21H,5,10-12H2,1-4H3.
What are the key properties of (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
(8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 442.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 57397987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).