(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine

C15H23NO4 — CID 142544191

IUPAC(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
SMILESCNC.Cc1ccc(C(=O)OCC2CCC(O)O2)cc1
InChIInChI=1S/C13H16O4.C2H7N/c1-9-2-4-10(5-3-9)13(15)16-8-11-6-7-12(14)17-11;1-3-2/h2-5,11-12,14H,6-8H2,1H3;3H,1-2H3
InChIKeyGEMAOFUDCIAPAD-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.48
Rot. Bonds3

About (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine

(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine (PubChem CID 142544191) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine.

Molecular Properties

Compound Name(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
PubChem CID142544191
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
SMILESCNC.Cc1ccc(C(=O)OCC2CCC(O)O2)cc1
InChIInChI=1S/C13H16O4.C2H7N/c1-9-2-4-10(5-3-9)13(15)16-8-11-6-7-12(14)17-11;1-3-2/h2-5,11-12,14H,6-8H2,1H3;3H,1-2H3
InChIKeyGEMAOFUDCIAPAD-UHFFFAOYSA-N
XLogP1.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane
CID 178006698
acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate
CID 170572386
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438
(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate
CID 169177178
(4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate
CID 142701000
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
CID 163794761
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319
[4,5-dihydroxy-4-methyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22178216
[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate
CID 137453027

Frequently Asked Questions

What is the IUPAC name of (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine?
The IUPAC name of (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine (CID 142544191) is (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine.
What is the SMILES notation for (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine?
The canonical SMILES for (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine is CNC.Cc1ccc(C(=O)OCC2CCC(O)O2)cc1.
What is the InChIKey of (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine?
The InChIKey is GEMAOFUDCIAPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.C2H7N/c1-9-2-4-10(5-3-9)13(15)16-8-11-6-7-12(14)17-11;1-3-2/h2-5,11-12,14H,6-8H2,1H3;3H,1-2H3.
What are the key properties of (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine?
(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine has a molecular weight of 281.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine is sourced from PubChem (CID 142544191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).