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

C11H21NO4 — CID 103952283

IUPACmethyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate
SMILESCOC(=O)CC(C)NC1(CO)CCOCC1
InChIInChI=1S/C11H21NO4/c1-9(7-10(14)15-2)12-11(8-13)3-5-16-6-4-11/h9,12-13H,3-8H2,1-2H3
InChIKeyDDSQGIFUKMDXMZ-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.07
Rot. Bonds5

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

methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate (PubChem CID 103952283) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate
PubChem CID103952283
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate
SMILESCOC(=O)CC(C)NC1(CO)CCOCC1
InChIInChI=1S/C11H21NO4/c1-9(7-10(14)15-2)12-11(8-13)3-5-16-6-4-11/h9,12-13H,3-8H2,1-2H3
InChIKeyDDSQGIFUKMDXMZ-UHFFFAOYSA-N
XLogP0.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate
CID 115977937
2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanamide
CID 106297841
N-butan-2-yl-2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanamide
CID 106297661
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]propanamide
CID 106297187
2-[[4-(hydroxymethyl)oxan-4-yl]amino]-N-prop-2-enylpropanamide
CID 106297634
ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate
CID 106300343
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid
CID 62553184
3-[[1-(hydroxymethyl)cyclobutyl]amino]-N,N-dimethylbutanamide
CID 115928006
[4-(hydroxymethyl)oxan-4-yl]carbamic acid
CID 68806059
2-[[4-(hydroxymethyl)oxan-4-yl]amino]-N-pentan-2-ylacetamide
CID 113233848
3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanamide
CID 106297544
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate?
The IUPAC name of methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate (CID 103952283) is methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate.
What is the SMILES notation for methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate?
The canonical SMILES for methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate is COC(=O)CC(C)NC1(CO)CCOCC1.
What is the InChIKey of methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate?
The InChIKey is DDSQGIFUKMDXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-9(7-10(14)15-2)12-11(8-13)3-5-16-6-4-11/h9,12-13H,3-8H2,1-2H3.
What are the key properties of methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate?
methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate has a molecular weight of 231.29 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate is sourced from PubChem (CID 103952283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).