ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate

C12H23NO5 — CID 106300343

IUPACethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate
SMILESCCOC(=O)CC(O)CNC1(CO)CCOCC1
InChIInChI=1S/C12H23NO5/c1-2-18-11(16)7-10(15)8-13-12(9-14)3-5-17-6-4-12/h10,13-15H,2-9H2,1H3
InChIKeyCHBQMGJYOBCXLA-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.57
Rot. Bonds7

About ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate

ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate (PubChem CID 106300343) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate
PubChem CID106300343
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Nameethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate
SMILESCCOC(=O)CC(O)CNC1(CO)CCOCC1
InChIInChI=1S/C12H23NO5/c1-2-18-11(16)7-10(15)8-13-12(9-14)3-5-17-6-4-12/h10,13-15H,2-9H2,1H3
InChIKeyCHBQMGJYOBCXLA-UHFFFAOYSA-N
XLogP-0.57
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-hydroxy-4-[(1-methylcyclopropyl)amino]butanoate
CID 103263974
3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanamide
CID 106297544
3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropan-1-ol
CID 103878575
ethyl 3-hydroxy-4-(2-methylpropoxyamino)butanoate
CID 103261561
ethyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]acetate
CID 62520986
ethyl 3-hydroxy-4-(2-methoxyethoxyamino)butanoate
CID 103261675
methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate
CID 103952283
methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate
CID 177138623
[4-(hydroxymethyl)oxan-4-yl]carbamic acid
CID 68806059
ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 103253206
ethyl 2-[4-(methylamino)oxepan-4-yl]acetate
CID 65236733
ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate (CID 106300343) is ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate is CCOC(=O)CC(O)CNC1(CO)CCOCC1.
What is the InChIKey of ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate?
The InChIKey is CHBQMGJYOBCXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-2-18-11(16)7-10(15)8-13-12(9-14)3-5-17-6-4-12/h10,13-15H,2-9H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate?
ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate has a molecular weight of 261.32 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate is sourced from PubChem (CID 106300343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).