ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate

C13H25NO4 — CID 114950204

IUPACethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate
SMILESCCOC(=O)CC(C)N(C)CC1(O)CCOCC1
InChIInChI=1S/C13H25NO4/c1-4-18-12(15)9-11(2)14(3)10-13(16)5-7-17-8-6-13/h11,16H,4-10H2,1-3H3
InChIKeyVIFKUGFDRIVSJW-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.80
Rot. Bonds6

About ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate

ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate (PubChem CID 114950204) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate
PubChem CID114950204
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate
SMILESCCOC(=O)CC(C)N(C)CC1(O)CCOCC1
InChIInChI=1S/C13H25NO4/c1-4-18-12(15)9-11(2)14(3)10-13(16)5-7-17-8-6-13/h11,16H,4-10H2,1-3H3
InChIKeyVIFKUGFDRIVSJW-UHFFFAOYSA-N
XLogP0.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

beta-Alanine, N-(1,5-anhydro-2,4-dideoxy-3-C-methyl-L-threo-pentitol-2-yl)-
CID 3077439
3,3,3-Trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanoic acid
CID 113654691
3-[(4-Hydroxy-4-methyloxan-3-yl)amino]propanoic acid
CID 3137808
1-[(Tetrahydro-4-hydroxy-2h-pyran-4-yl)methyl]-3-pyrrolidinecarboxylic acid
CID 118058065
Methyl 1-((4-hydroxytetrahydro-2H-pyran-4-yl)methyl)pyrrolidine-3-carboxylate
CID 118058110
Ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate
CID 144839973
Ethane;1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144840106
3-[[(3S,4R)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate
CID 7012966
3-[[(3S,4R)-4-hydroxy-4-methyloxan-3-yl]amino]propanoic acid
CID 7012967
3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate
CID 7012968
3-[[(3R,4R)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate
CID 7012969
3-[[(3R,4R)-4-hydroxy-4-methyloxan-3-yl]amino]propanoic acid
CID 7012970

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate?
The IUPAC name of ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate (CID 114950204) is ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate.
What is the SMILES notation for ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate?
The canonical SMILES for ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate is CCOC(=O)CC(C)N(C)CC1(O)CCOCC1.
What is the InChIKey of ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate?
The InChIKey is VIFKUGFDRIVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-18-12(15)9-11(2)14(3)10-13(16)5-7-17-8-6-13/h11,16H,4-10H2,1-3H3.
What are the key properties of ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate?
ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate has a molecular weight of 259.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate is sourced from PubChem (CID 114950204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).