methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate

C11H19NO3 — CID 124709450

IUPACmethyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H]2[C@H](N)CCC[C@H]2O1
InChIInChI=1S/C11H19NO3/c1-14-11(13)6-7-5-8-9(12)3-2-4-10(8)15-7/h7-10H,2-6,12H2,1H3/t7-,8+,9+,10+/m0/s1
InChIKeyKKGAEERCEJJJSE-SGIHWFKDSA-N
MW213.28 g/mol
LogP0.83
Rot. Bonds2

About methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate

methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate (PubChem CID 124709450) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate
PubChem CID124709450
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H]2[C@H](N)CCC[C@H]2O1
InChIInChI=1S/C11H19NO3/c1-14-11(13)6-7-5-8-9(12)3-2-4-10(8)15-7/h7-10H,2-6,12H2,1H3/t7-,8+,9+,10+/m0/s1
InChIKeyKKGAEERCEJJJSE-SGIHWFKDSA-N
XLogP0.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate with MolForge

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Related Compounds

methyl 2-(2-aminocyclopentyl)acetate;hydrochloride
CID 105447728
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methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate
CID 124744774
methyl 2-[(6S)-6-prop-2-enyloxan-2-yl]acetate
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methyl 2-[(2R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]acetate
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methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
CID 10986655
methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate
CID 10870235
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597
methyl 3-(2-aminocyclopentyl)propanoate
CID 105434759
methyl 2-[(2S,4S,6S)-4,6-dimethoxyoxan-2-yl]acetate
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CID 12704967

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate (CID 124709450) is methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate is COC(=O)C[C@@H]1C[C@@H]2[C@H](N)CCC[C@H]2O1.
What is the InChIKey of methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate?
The InChIKey is KKGAEERCEJJJSE-SGIHWFKDSA-N. The full InChI is InChI=1S/C11H19NO3/c1-14-11(13)6-7-5-8-9(12)3-2-4-10(8)15-7/h7-10H,2-6,12H2,1H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate?
methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate has a molecular weight of 213.28 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3aR,4R,7aR)-4-amino-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetate is sourced from PubChem (CID 124709450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).