5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one

C12H13NO2 — CID 134969327

IUPAC5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one
SMILESCC1([C@@H](N)c2ccccc2)C=CC(=O)O1
InChIInChI=1S/C12H13NO2/c1-12(8-7-10(14)15-12)11(13)9-5-3-2-4-6-9/h2-8,11H,13H2,1H3/t11-,12?/m0/s1
InChIKeyJWQLPMMNXKFUSK-PXYINDEMSA-N
MW203.24 g/mol
LogP1.56
Rot. Bonds2

About 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one

5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one (PubChem CID 134969327) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one.

Molecular Properties

Compound Name5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one
PubChem CID134969327
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one
SMILESCC1([C@@H](N)c2ccccc2)C=CC(=O)O1
InChIInChI=1S/C12H13NO2/c1-12(8-7-10(14)15-12)11(13)9-5-3-2-4-6-9/h2-8,11H,13H2,1H3/t11-,12?/m0/s1
InChIKeyJWQLPMMNXKFUSK-PXYINDEMSA-N
XLogP1.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one?
The IUPAC name of 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one (CID 134969327) is 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one.
What is the SMILES notation for 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one?
The canonical SMILES for 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one is CC1([C@@H](N)c2ccccc2)C=CC(=O)O1.
What is the InChIKey of 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one?
The InChIKey is JWQLPMMNXKFUSK-PXYINDEMSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(8-7-10(14)15-12)11(13)9-5-3-2-4-6-9/h2-8,11H,13H2,1H3/t11-,12?/m0/s1.
What are the key properties of 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one?
5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one has a molecular weight of 203.24 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-amino(phenyl)methyl]-5-methylfuran-2-one is sourced from PubChem (CID 134969327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).