methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate

C12H23NO3 — CID 83032645

IUPACmethyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate
SMILESCOC(=O)CC(C)NC1CCOC(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-9(7-11(14)15-4)13-10-5-6-16-12(2,3)8-10/h9-10,13H,5-8H2,1-4H3
InChIKeyYBXWQALCEQCAOX-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.49
Rot. Bonds4

About methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate

methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate (PubChem CID 83032645) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate
PubChem CID83032645
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate
SMILESCOC(=O)CC(C)NC1CCOC(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-9(7-11(14)15-4)13-10-5-6-16-12(2,3)8-10/h9-10,13H,5-8H2,1-4H3
InChIKeyYBXWQALCEQCAOX-UHFFFAOYSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate?
The IUPAC name of methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate (CID 83032645) is methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate.
What is the SMILES notation for methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate?
The canonical SMILES for methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate is COC(=O)CC(C)NC1CCOC(C)(C)C1.
What is the InChIKey of methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate?
The InChIKey is YBXWQALCEQCAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(7-11(14)15-4)13-10-5-6-16-12(2,3)8-10/h9-10,13H,5-8H2,1-4H3.
What are the key properties of methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate?
methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-dimethyloxan-4-yl)amino]butanoate is sourced from PubChem (CID 83032645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).