propan-2-yl (3S)-3-phenylbutanoate

C13H18O2 — CID 102397792

IUPACpropan-2-yl (3S)-3-phenylbutanoate
SMILESCC(C)OC(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-10(2)15-13(14)9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m0/s1
InChIKeyXUMWYACHKQNMBH-NSHDSACASA-N
MW206.28 g/mol
LogP3.13
Rot. Bonds4

About propan-2-yl (3S)-3-phenylbutanoate

propan-2-yl (3S)-3-phenylbutanoate (PubChem CID 102397792) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is propan-2-yl (3S)-3-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-phenylbutanoate
PubChem CID102397792
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namepropan-2-yl (3S)-3-phenylbutanoate
SMILESCC(C)OC(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-10(2)15-13(14)9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m0/s1
InChIKeyXUMWYACHKQNMBH-NSHDSACASA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-phenylbutanoate?
The IUPAC name of propan-2-yl (3S)-3-phenylbutanoate (CID 102397792) is propan-2-yl (3S)-3-phenylbutanoate.
What is the SMILES notation for propan-2-yl (3S)-3-phenylbutanoate?
The canonical SMILES for propan-2-yl (3S)-3-phenylbutanoate is CC(C)OC(=O)C[C@H](C)c1ccccc1.
What is the InChIKey of propan-2-yl (3S)-3-phenylbutanoate?
The InChIKey is XUMWYACHKQNMBH-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O2/c1-10(2)15-13(14)9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-phenylbutanoate?
propan-2-yl (3S)-3-phenylbutanoate has a molecular weight of 206.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-phenylbutanoate is sourced from PubChem (CID 102397792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).