5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one

C14H17NO3 — CID 169079955

IUPAC5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one
SMILESCC1CC[C@H](Oc2ccc3c(c2)COC3=O)[C@@H]1N
InChIInChI=1S/C14H17NO3/c1-8-2-5-12(13(8)15)18-10-3-4-11-9(6-10)7-17-14(11)16/h3-4,6,8,12-13H,2,5,7,15H2,1H3/t8?,12-,13+/m0/s1
InChIKeyMPOAASVLKYQCBD-LFOGUXLASA-N
MW247.29 g/mol
LogP1.86
Rot. Bonds2

About 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one

5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one (PubChem CID 169079955) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one
PubChem CID169079955
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one
SMILESCC1CC[C@H](Oc2ccc3c(c2)COC3=O)[C@@H]1N
InChIInChI=1S/C14H17NO3/c1-8-2-5-12(13(8)15)18-10-3-4-11-9(6-10)7-17-14(11)16/h3-4,6,8,12-13H,2,5,7,15H2,1H3/t8?,12-,13+/m0/s1
InChIKeyMPOAASVLKYQCBD-LFOGUXLASA-N
XLogP1.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one (CID 169079955) is 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one is CC1CC[C@H](Oc2ccc3c(c2)COC3=O)[C@@H]1N.
What is the InChIKey of 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one?
The InChIKey is MPOAASVLKYQCBD-LFOGUXLASA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-2-5-12(13(8)15)18-10-3-4-11-9(6-10)7-17-14(11)16/h3-4,6,8,12-13H,2,5,7,15H2,1H3/t8?,12-,13+/m0/s1.
What are the key properties of 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one?
5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one has a molecular weight of 247.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-2-amino-3-methylcyclopentyl]oxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 169079955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).