benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione

C25H39NO6 — CID 162157365

IUPACbenzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione
SMILESCCC(CC(=O)OCc1ccccc1)OC.CCC1CC(=O)CN[C@@H](C(C)C)C(=O)CO1
InChIInChI=1S/C13H18O3.C12H21NO3/c1-3-12(15-2)9-13(14)16-10-11-7-5-4-6-8-11;1-4-10-5-9(14)6-13-12(8(2)3)11(15)7-16-10/h4-8,12H,3,9-10H2,1-2H3;8,10,12-13H,4-7H2,1-3H3/t;10?,12-/m.0/s1
InChIKeyZLZWSFFXUFOWGI-SXZISBMQSA-N
MW449.59 g/mol
LogP3.48
Rot. Bonds8

About benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione

benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione (PubChem CID 162157365) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione.

Molecular Properties

Compound Namebenzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione
PubChem CID162157365
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Namebenzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione
SMILESCCC(CC(=O)OCc1ccccc1)OC.CCC1CC(=O)CN[C@@H](C(C)C)C(=O)CO1
InChIInChI=1S/C13H18O3.C12H21NO3/c1-3-12(15-2)9-13(14)16-10-11-7-5-4-6-8-11;1-4-10-5-9(14)6-13-12(8(2)3)11(15)7-16-10/h4-8,12H,3,9-10H2,1-2H3;8,10,12-13H,4-7H2,1-3H3/t;10?,12-/m.0/s1
InChIKeyZLZWSFFXUFOWGI-SXZISBMQSA-N
XLogP3.48
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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benzyl (3S)-3-aminopentanoate
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benzyl 3-hydroxybutanoate
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benzyl 4-amino-3-methylpentanoate
CID 174893438
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CID 27282144

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione?
The IUPAC name of benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione (CID 162157365) is benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione.
What is the SMILES notation for benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione?
The canonical SMILES for benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione is CCC(CC(=O)OCc1ccccc1)OC.CCC1CC(=O)CN[C@@H](C(C)C)C(=O)CO1.
What is the InChIKey of benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione?
The InChIKey is ZLZWSFFXUFOWGI-SXZISBMQSA-N. The full InChI is InChI=1S/C13H18O3.C12H21NO3/c1-3-12(15-2)9-13(14)16-10-11-7-5-4-6-8-11;1-4-10-5-9(14)6-13-12(8(2)3)11(15)7-16-10/h4-8,12H,3,9-10H2,1-2H3;8,10,12-13H,4-7H2,1-3H3/t;10?,12-/m.0/s1.
What are the key properties of benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione?
benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione has a molecular weight of 449.59 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione is sourced from PubChem (CID 162157365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).