(3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate

C12H21NO7 — CID 158646563

IUPAC(3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate
SMILESCC(=O)OCC(O)COC(=O)CCC(=O)N(C)CCO
InChIInChI=1S/C12H21NO7/c1-9(15)19-7-10(16)8-20-12(18)4-3-11(17)13(2)5-6-14/h10,14,16H,3-8H2,1-2H3
InChIKeyIBATUQMJNIKEBP-UHFFFAOYSA-N
MW291.30 g/mol
LogP-1.32
Rot. Bonds9

About (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate

(3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate (PubChem CID 158646563) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name(3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate
PubChem CID158646563
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC Name(3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate
SMILESCC(=O)OCC(O)COC(=O)CCC(=O)N(C)CCO
InChIInChI=1S/C12H21NO7/c1-9(15)19-7-10(16)8-20-12(18)4-3-11(17)13(2)5-6-14/h10,14,16H,3-8H2,1-2H3
InChIKeyIBATUQMJNIKEBP-UHFFFAOYSA-N
XLogP-1.32
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate
CID 106707073
2,3-dihydroxypropyl 3-[dodecanoyl(methyl)amino]propanoate
CID 54196012
2,3-dihydroxypropyl 4-oxopentanoate;hydrate
CID 87111192
[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
CID 164815624
copper;2,3-dihydroxypropyl acetate
CID 175414462
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate
CID 175409844
2-[butanoyl(methyl)amino]ethyl acetate
CID 153197952
ethyl 3-hydroxy-4-[2-hydroxyethyl(methyl)amino]butanoate
CID 82778622
acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate
CID 174547325
4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid
CID 171508478
N-(2-hydroxyethyl)-N-methyl-3-oxobutanamide
CID 15211329

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate?
The IUPAC name of (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate (CID 158646563) is (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate?
The canonical SMILES for (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate is CC(=O)OCC(O)COC(=O)CCC(=O)N(C)CCO.
What is the InChIKey of (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate?
The InChIKey is IBATUQMJNIKEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO7/c1-9(15)19-7-10(16)8-20-12(18)4-3-11(17)13(2)5-6-14/h10,14,16H,3-8H2,1-2H3.
What are the key properties of (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate?
(3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate has a molecular weight of 291.30 g/mol, XLogP of -1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 158646563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).