methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate

C15H25NO6 — CID 118454767

IUPACmethyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate
SMILESCCOC(=O)CC(=O)N(C(C)CC(=O)OC)C1CCOCC1
InChIInChI=1S/C15H25NO6/c1-4-22-15(19)10-13(17)16(11(2)9-14(18)20-3)12-5-7-21-8-6-12/h11-12H,4-10H2,1-3H3
InChIKeyMKYFOWWLLPPXIL-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.90
Rot. Bonds7

About methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate

methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate (PubChem CID 118454767) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate
PubChem CID118454767
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namemethyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate
SMILESCCOC(=O)CC(=O)N(C(C)CC(=O)OC)C1CCOCC1
InChIInChI=1S/C15H25NO6/c1-4-22-15(19)10-13(17)16(11(2)9-14(18)20-3)12-5-7-21-8-6-12/h11-12H,4-10H2,1-3H3
InChIKeyMKYFOWWLLPPXIL-UHFFFAOYSA-N
XLogP0.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate?
The IUPAC name of methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate (CID 118454767) is methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate.
What is the SMILES notation for methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate?
The canonical SMILES for methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate is CCOC(=O)CC(=O)N(C(C)CC(=O)OC)C1CCOCC1.
What is the InChIKey of methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate?
The InChIKey is MKYFOWWLLPPXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-4-22-15(19)10-13(17)16(11(2)9-14(18)20-3)12-5-7-21-8-6-12/h11-12H,4-10H2,1-3H3.
What are the key properties of methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate?
methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate has a molecular weight of 315.37 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethoxy-3-oxopropanoyl)-(oxan-4-yl)amino]butanoate is sourced from PubChem (CID 118454767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).