methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate

C12H23NO3 — CID 116910321

IUPACmethyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate
SMILESCOC(=O)CCC(C1CCOCC1)N(C)C
InChIInChI=1S/C12H23NO3/c1-13(2)11(4-5-12(14)15-3)10-6-8-16-9-7-10/h10-11H,4-9H2,1-3H3
InChIKeyMEUVXJYXZXWIAL-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.30
Rot. Bonds5

About methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate

methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate (PubChem CID 116910321) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate
PubChem CID116910321
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate
SMILESCOC(=O)CCC(C1CCOCC1)N(C)C
InChIInChI=1S/C12H23NO3/c1-13(2)11(4-5-12(14)15-3)10-6-8-16-9-7-10/h10-11H,4-9H2,1-3H3
InChIKeyMEUVXJYXZXWIAL-UHFFFAOYSA-N
XLogP1.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate?
The IUPAC name of methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate (CID 116910321) is methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate.
What is the SMILES notation for methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate?
The canonical SMILES for methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate is COC(=O)CCC(C1CCOCC1)N(C)C.
What is the InChIKey of methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate?
The InChIKey is MEUVXJYXZXWIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-13(2)11(4-5-12(14)15-3)10-6-8-16-9-7-10/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate?
methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate is sourced from PubChem (CID 116910321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).