methyl 4-amino-3-(oxan-3-yl)butanoate

C10H19NO3 — CID 66096417

IUPACmethyl 4-amino-3-(oxan-3-yl)butanoate
SMILESCOC(=O)CC(CN)C1CCCOC1
InChIInChI=1S/C10H19NO3/c1-13-10(12)5-9(6-11)8-3-2-4-14-7-8/h8-9H,2-7,11H2,1H3
InChIKeyXDEBNTFMKLHHNE-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.55
Rot. Bonds4

About methyl 4-amino-3-(oxan-3-yl)butanoate

methyl 4-amino-3-(oxan-3-yl)butanoate (PubChem CID 66096417) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is methyl 4-amino-3-(oxan-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(oxan-3-yl)butanoate
PubChem CID66096417
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namemethyl 4-amino-3-(oxan-3-yl)butanoate
SMILESCOC(=O)CC(CN)C1CCCOC1
InChIInChI=1S/C10H19NO3/c1-13-10(12)5-9(6-11)8-3-2-4-14-7-8/h8-9H,2-7,11H2,1H3
InChIKeyXDEBNTFMKLHHNE-UHFFFAOYSA-N
XLogP0.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-3-cyclohexylbutanoate
CID 66098715
4-amino-3-(oxan-3-yl)butan-1-ol
CID 66091898
methyl 2-(oxan-3-ylamino)acetate
CID 63364006
ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
CID 124508739
methyl 3-cycloheptyl-4-hydroxybutanoate
CID 105467921
ethyl 3-(oxan-3-yl)-3-(propylamino)propanoate
CID 65236041
methyl 3-(cyclobutylamino)-2-(oxolan-3-yl)propanoate
CID 117238072
3-pentan-3-yloxane
CID 15620798
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066
methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate
CID 63713446

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(oxan-3-yl)butanoate?
The IUPAC name of methyl 4-amino-3-(oxan-3-yl)butanoate (CID 66096417) is methyl 4-amino-3-(oxan-3-yl)butanoate.
What is the SMILES notation for methyl 4-amino-3-(oxan-3-yl)butanoate?
The canonical SMILES for methyl 4-amino-3-(oxan-3-yl)butanoate is COC(=O)CC(CN)C1CCCOC1.
What is the InChIKey of methyl 4-amino-3-(oxan-3-yl)butanoate?
The InChIKey is XDEBNTFMKLHHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-13-10(12)5-9(6-11)8-3-2-4-14-7-8/h8-9H,2-7,11H2,1H3.
What are the key properties of methyl 4-amino-3-(oxan-3-yl)butanoate?
methyl 4-amino-3-(oxan-3-yl)butanoate has a molecular weight of 201.27 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(oxan-3-yl)butanoate is sourced from PubChem (CID 66096417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).