(1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide

C20H24N2O3 — CID 139192280

IUPAC(1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)c1ccccc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)21-18(23)17-16-13(14-9-10-15(16)25-14)11-22(17)19(24)12-7-5-4-6-8-12/h4-10,13-17H,11H2,1-3H3,(H,21,23)/t13-,14-,15+,16-,17+/m1/s1
InChIKeyIQAMXGFHCXOZSY-UUAJXVIYSA-N
MW340.42 g/mol
LogP2.00
Rot. Bonds2

About (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide

(1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide (PubChem CID 139192280) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide
PubChem CID139192280
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)c1ccccc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)21-18(23)17-16-13(14-9-10-15(16)25-14)11-22(17)19(24)12-7-5-4-6-8-12/h4-10,13-17H,11H2,1-3H3,(H,21,23)/t13-,14-,15+,16-,17+/m1/s1
InChIKeyIQAMXGFHCXOZSY-UUAJXVIYSA-N
XLogP2.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide with MolForge

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Related Compounds

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1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone
CID 174169304
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
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4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183811
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CID 110740529
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
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(2S)-1-benzoyl-N-methoxypyrrolidine-2-carboxamide
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tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
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(2S)-1-benzoylpyrrolidine-2-carboxylate
CID 6988238
(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide
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N-tert-butyl-2-oxo-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide?
The IUPAC name of (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide (CID 139192280) is (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide.
What is the SMILES notation for (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide?
The canonical SMILES for (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide is CC(C)(C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)c1ccccc1)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide?
The InChIKey is IQAMXGFHCXOZSY-UUAJXVIYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-20(2,3)21-18(23)17-16-13(14-9-10-15(16)25-14)11-22(17)19(24)12-7-5-4-6-8-12/h4-10,13-17H,11H2,1-3H3,(H,21,23)/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide?
(1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4R,7S,7aS)-2-benzoyl-N-tert-butyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-1-carboxamide is sourced from PubChem (CID 139192280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).