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

C13H17ClN2O2 — CID 106688428

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3ccoc3Cl)C[C@@H]2C1
InChIInChI=1S/C13H17ClN2O2/c14-12-11(3-4-18-12)13(17)16-6-8-1-2-10(15)5-9(8)7-16/h3-4,8-10H,1-2,5-7,15H2/t8-,9+,10?/m1/s1
InChIKeyFVDOWIYIHDEBOR-ZDGBYWQASA-N
MW268.74 g/mol
LogP2.13
Rot. Bonds1

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

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone (PubChem CID 106688428) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone
PubChem CID106688428
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3ccoc3Cl)C[C@@H]2C1
InChIInChI=1S/C13H17ClN2O2/c14-12-11(3-4-18-12)13(17)16-6-8-1-2-10(15)5-9(8)7-16/h3-4,8-10H,1-2,5-7,15H2/t8-,9+,10?/m1/s1
InChIKeyFVDOWIYIHDEBOR-ZDGBYWQASA-N
XLogP2.13
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-chlorofuran-3-yl)methanone
CID 106688551
(2-chlorofuran-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 106686990
1-(2-chlorofuran-3-carbonyl)azetidine-3-carboxylic acid
CID 106683486
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-chlorofuran-3-yl)methanone
CID 106688634
(2-chlorofuran-3-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 106687354
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone
CID 62660368
(4-amino-3-ethylpiperidin-1-yl)-(2-chlorofuran-3-yl)methanone
CID 106688582
(3-bromopyrrolidin-1-yl)-(2-chlorofuran-3-yl)methanone
CID 106689942
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 107963486
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 43596086
(2-chlorofuran-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 106685117
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62503543

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone (CID 106688428) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone is NC1CC[C@@H]2CN(C(=O)c3ccoc3Cl)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone?
The InChIKey is FVDOWIYIHDEBOR-ZDGBYWQASA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-12-11(3-4-18-12)13(17)16-6-8-1-2-10(15)5-9(8)7-16/h3-4,8-10H,1-2,5-7,15H2/t8-,9+,10?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone has a molecular weight of 268.74 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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]-(2-chlorofuran-3-yl)methanone is sourced from PubChem (CID 106688428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).