[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate

C12H13NO3 — CID 102577013

IUPAC[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)c1cccc(C)c1
InChIInChI=1S/C12H13NO3/c1-3-15-12(14)16-11(8-13)10-6-4-5-9(2)7-10/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyFBFZDUQRLLVNOJ-LLVKDONJSA-N
MW219.24 g/mol
LogP2.73
Rot. Bonds3

About [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate

[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate (PubChem CID 102577013) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate.

Molecular Properties

Compound Name[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
PubChem CID102577013
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)c1cccc(C)c1
InChIInChI=1S/C12H13NO3/c1-3-15-12(14)16-11(8-13)10-6-4-5-9(2)7-10/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyFBFZDUQRLLVNOJ-LLVKDONJSA-N
XLogP2.73
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate?
The IUPAC name of [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate (CID 102577013) is [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate.
What is the SMILES notation for [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate?
The canonical SMILES for [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate is CCOC(=O)O[C@H](C#N)c1cccc(C)c1.
What is the InChIKey of [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate?
The InChIKey is FBFZDUQRLLVNOJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-15-12(14)16-11(8-13)10-6-4-5-9(2)7-10/h4-7,11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate?
[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate has a molecular weight of 219.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate is sourced from PubChem (CID 102577013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).