[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone

C14H24N2O3S — CID 104520623

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)C3CCCCS3(=O)=O)C[C@@H]2C1
InChIInChI=1S/C14H24N2O3S/c15-12-5-4-10-8-16(9-11(10)7-12)14(17)13-3-1-2-6-20(13,18)19/h10-13H,1-9,15H2/t10-,11+,12?,13?/m1/s1
InChIKeyQOPPDELGCDSOCC-IALDZJHCSA-N
MW300.42 g/mol
LogP0.54
Rot. Bonds1

About [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone (PubChem CID 104520623) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone
PubChem CID104520623
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)C3CCCCS3(=O)=O)C[C@@H]2C1
InChIInChI=1S/C14H24N2O3S/c15-12-5-4-10-8-16(9-11(10)7-12)14(17)13-3-1-2-6-20(13,18)19/h10-13H,1-9,15H2/t10-,11+,12?,13?/m1/s1
InChIKeyQOPPDELGCDSOCC-IALDZJHCSA-N
XLogP0.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone with MolForge

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Related Compounds

(1,1-dioxothian-2-yl)-piperidin-1-ylmethanone
CID 104520379
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477117
(1,1-dioxothian-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224949
(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104520424
(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 104517859
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893265
1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 113421775
1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
CID 113422070
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 43596244
5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one
CID 43596062
[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone
CID 113422485
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone (CID 104520623) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone is NC1CC[C@@H]2CN(C(=O)C3CCCCS3(=O)=O)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone?
The InChIKey is QOPPDELGCDSOCC-IALDZJHCSA-N. The full InChI is InChI=1S/C14H24N2O3S/c15-12-5-4-10-8-16(9-11(10)7-12)14(17)13-3-1-2-6-20(13,18)19/h10-13H,1-9,15H2/t10-,11+,12?,13?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone has a molecular weight of 300.42 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone is sourced from PubChem (CID 104520623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).