(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C27H30N2O4 — CID 67552115

IUPAC(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(C(=O)OCC2C3CCC2N(Cc2ccccc2)C3)c1N1C(=O)CC(C)C1=O
InChIInChI=1S/C27H30N2O4/c1-17-7-6-10-21(25(17)29-24(30)13-18(2)26(29)31)27(32)33-16-22-20-11-12-23(22)28(15-20)14-19-8-4-3-5-9-19/h3-10,18,20,22-23H,11-16H2,1-2H3
InChIKeyDYLHTFBUIDEILB-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.96
Rot. Bonds6

About (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 67552115) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID67552115
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(C(=O)OCC2C3CCC2N(Cc2ccccc2)C3)c1N1C(=O)CC(C)C1=O
InChIInChI=1S/C27H30N2O4/c1-17-7-6-10-21(25(17)29-24(30)13-18(2)26(29)31)27(32)33-16-22-20-11-12-23(22)28(15-20)14-19-8-4-3-5-9-19/h3-10,18,20,22-23H,11-16H2,1-2H3
InChIKeyDYLHTFBUIDEILB-UHFFFAOYSA-N
XLogP3.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride
CID 67551482
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate
CID 10137287
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 98071497
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 56972812
N-[(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl]ethanamine
CID 22238389
pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 10592050
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 67234366
2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 42614357
(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 129449904
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate
CID 24894546
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate
CID 68942830

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 67552115) is (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is Cc1cccc(C(=O)OCC2C3CCC2N(Cc2ccccc2)C3)c1N1C(=O)CC(C)C1=O.
What is the InChIKey of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is DYLHTFBUIDEILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-17-7-6-10-21(25(17)29-24(30)13-18(2)26(29)31)27(32)33-16-22-20-11-12-23(22)28(15-20)14-19-8-4-3-5-9-19/h3-10,18,20,22-23H,11-16H2,1-2H3.
What are the key properties of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 446.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 67552115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).