tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate

C21H24N2O5 — CID 6962812

IUPACtert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C21H24N2O5/c1-20(2,3)28-19(26)22-12-21-10-9-14(27-21)15-16(21)18(25)23(17(15)24)11-13-7-5-4-6-8-13/h4-10,14-16H,11-12H2,1-3H3,(H,22,26)/t14-,15-,16-,21-/m1/s1
InChIKeyJAHLICDNLQVRJG-WSOZGMELSA-N
MW384.43 g/mol
LogP2.02
Rot. Bonds4

About tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate

tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate (PubChem CID 6962812) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
PubChem CID6962812
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nametert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C21H24N2O5/c1-20(2,3)28-19(26)22-12-21-10-9-14(27-21)15-16(21)18(25)23(17(15)24)11-13-7-5-4-6-8-13/h4-10,14-16H,11-12H2,1-3H3,(H,22,26)/t14-,15-,16-,21-/m1/s1
InChIKeyJAHLICDNLQVRJG-WSOZGMELSA-N
XLogP2.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
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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Related Compounds

tert-butyl N-[[(3aR,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 124720173
4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid
CID 155793776
N-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 99734293
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
benzyl N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 1380980
[[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 40521547
N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 4253682
N-[[(3aS,4S,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]acetamide
CID 124677598
benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate
CID 146682031
(2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 98118362
N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 7070864
N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 23306886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate (CID 6962812) is tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate?
The InChIKey is JAHLICDNLQVRJG-WSOZGMELSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-20(2,3)28-19(26)22-12-21-10-9-14(27-21)15-16(21)18(25)23(17(15)24)11-13-7-5-4-6-8-13/h4-10,14-16H,11-12H2,1-3H3,(H,22,26)/t14-,15-,16-,21-/m1/s1.
What are the key properties of tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate?
tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate has a molecular weight of 384.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate is sourced from PubChem (CID 6962812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).