2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole

C16H19NO — CID 91570154

IUPAC2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole
SMILESC[C@@H](c1ccccc1)N1CC2C3C=CC(O3)C2C1
InChIInChI=1S/C16H19NO/c1-11(12-5-3-2-4-6-12)17-9-13-14(10-17)16-8-7-15(13)18-16/h2-8,11,13-16H,9-10H2,1H3/t11-,13?,14?,15?,16?/m0/s1
InChIKeyDMSCJCVBJYGPCG-DSGUZJNWSA-N
MW241.33 g/mol
LogP2.63
Rot. Bonds2

About 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole

2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole (PubChem CID 91570154) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole.

Molecular Properties

Compound Name2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole
PubChem CID91570154
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole
SMILESC[C@@H](c1ccccc1)N1CC2C3C=CC(O3)C2C1
InChIInChI=1S/C16H19NO/c1-11(12-5-3-2-4-6-12)17-9-13-14(10-17)16-8-7-15(13)18-16/h2-8,11,13-16H,9-10H2,1H3/t11-,13?,14?,15?,16?/m0/s1
InChIKeyDMSCJCVBJYGPCG-DSGUZJNWSA-N
XLogP2.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(1-phenylethyl)azetidine-3-carboxylic acid
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1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridin-3-ol
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1-[(1R)-1-phenylethyl]-4-propan-2-ylpiperazine
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7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 12990897
2-phenyl-1-[(1S)-1-phenylethyl]aziridine
CID 71369134
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CID 3057369
1-[(1S)-1-phenylethyl]pyrrolidin-3-ol
CID 69382807
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CID 145119255
1-(1-phenylethyl)piperidin-4-amine
CID 12641844

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole?
The IUPAC name of 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole (CID 91570154) is 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole.
What is the SMILES notation for 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole?
The canonical SMILES for 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole is C[C@@H](c1ccccc1)N1CC2C3C=CC(O3)C2C1.
What is the InChIKey of 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole?
The InChIKey is DMSCJCVBJYGPCG-DSGUZJNWSA-N. The full InChI is InChI=1S/C16H19NO/c1-11(12-5-3-2-4-6-12)17-9-13-14(10-17)16-8-7-15(13)18-16/h2-8,11,13-16H,9-10H2,1H3/t11-,13?,14?,15?,16?/m0/s1.
What are the key properties of 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole?
2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole has a molecular weight of 241.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole is sourced from PubChem (CID 91570154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).