methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate

C13H16O4 — CID 10376814

IUPACmethyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)COC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-9(8-17-10(2)14)11-4-6-12(7-5-11)13(15)16-3/h4-7,9H,8H2,1-3H3/t9-/m1/s1
InChIKeyYYDGLBAEBCGTFH-SECBINFHSA-N
MW236.27 g/mol
LogP2.14
Rot. Bonds4

About methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate

methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate (PubChem CID 10376814) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate
PubChem CID10376814
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)COC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-9(8-17-10(2)14)11-4-6-12(7-5-11)13(15)16-3/h4-7,9H,8H2,1-3H3/t9-/m1/s1
InChIKeyYYDGLBAEBCGTFH-SECBINFHSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
[(2S)-2-phenylpropyl] acetate
CID 10261650
[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
CID 10060659
2-[4-(2-methylpropyl)phenyl]propyl acetate
CID 12905360
methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
CID 71252299
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
[(2R)-2-phenylpropyl] benzoate
CID 101021839
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate (CID 10376814) is methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate is COC(=O)c1ccc([C@H](C)COC(C)=O)cc1.
What is the InChIKey of methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate?
The InChIKey is YYDGLBAEBCGTFH-SECBINFHSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(8-17-10(2)14)11-4-6-12(7-5-11)13(15)16-3/h4-7,9H,8H2,1-3H3/t9-/m1/s1.
What are the key properties of methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate?
methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate has a molecular weight of 236.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate is sourced from PubChem (CID 10376814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).