(5S)-4-amino-5-benzyl-5-methylfuran-2-one

C12H13NO2 — CID 101046878

IUPAC(5S)-4-amino-5-benzyl-5-methylfuran-2-one
SMILESC[C@@]1(Cc2ccccc2)OC(=O)C=C1N
InChIInChI=1S/C12H13NO2/c1-12(10(13)7-11(14)15-12)8-9-5-3-2-4-6-9/h2-7H,8,13H2,1H3/t12-/m0/s1
InChIKeyPVQBQNGQICYRKJ-LBPRGKRZSA-N
MW203.24 g/mol
LogP1.39
Rot. Bonds2

About (5S)-4-amino-5-benzyl-5-methylfuran-2-one

(5S)-4-amino-5-benzyl-5-methylfuran-2-one (PubChem CID 101046878) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (5S)-4-amino-5-benzyl-5-methylfuran-2-one.

Molecular Properties

Compound Name(5S)-4-amino-5-benzyl-5-methylfuran-2-one
PubChem CID101046878
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(5S)-4-amino-5-benzyl-5-methylfuran-2-one
SMILESC[C@@]1(Cc2ccccc2)OC(=O)C=C1N
InChIInChI=1S/C12H13NO2/c1-12(10(13)7-11(14)15-12)8-9-5-3-2-4-6-9/h2-7H,8,13H2,1H3/t12-/m0/s1
InChIKeyPVQBQNGQICYRKJ-LBPRGKRZSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-5-benzyl-5-methylfuran-2-one?
The IUPAC name of (5S)-4-amino-5-benzyl-5-methylfuran-2-one (CID 101046878) is (5S)-4-amino-5-benzyl-5-methylfuran-2-one.
What is the SMILES notation for (5S)-4-amino-5-benzyl-5-methylfuran-2-one?
The canonical SMILES for (5S)-4-amino-5-benzyl-5-methylfuran-2-one is C[C@@]1(Cc2ccccc2)OC(=O)C=C1N.
What is the InChIKey of (5S)-4-amino-5-benzyl-5-methylfuran-2-one?
The InChIKey is PVQBQNGQICYRKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(10(13)7-11(14)15-12)8-9-5-3-2-4-6-9/h2-7H,8,13H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-4-amino-5-benzyl-5-methylfuran-2-one?
(5S)-4-amino-5-benzyl-5-methylfuran-2-one has a molecular weight of 203.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-5-benzyl-5-methylfuran-2-one is sourced from PubChem (CID 101046878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).