methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate

C11H21NO4 — CID 115353524

IUPACmethyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate
SMILESCCC(NCC1(O)CCOCC1)C(=O)OC
InChIInChI=1S/C11H21NO4/c1-3-9(10(13)15-2)12-8-11(14)4-6-16-7-5-11/h9,12,14H,3-8H2,1-2H3
InChIKeyWWIKIZXFMLDEDM-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.07
Rot. Bonds5

About methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate

methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate (PubChem CID 115353524) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate
PubChem CID115353524
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate
SMILESCCC(NCC1(O)CCOCC1)C(=O)OC
InChIInChI=1S/C11H21NO4/c1-3-9(10(13)15-2)12-8-11(14)4-6-16-7-5-11/h9,12,14H,3-8H2,1-2H3
InChIKeyWWIKIZXFMLDEDM-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

methyl 2-[(3-hydroxyoxolan-3-yl)methylamino]butanoate
CID 106100069
methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate
CID 103257015
2-[(4-hydroxyoxan-4-yl)methylamino]-3-methoxypropanoic acid
CID 103257016
methyl 2-[(1-methylcyclopentyl)methylamino]butanoate
CID 115353388
methyl 3-[(3-hydroxyoxolan-3-yl)methylamino]-2-methylbutanoate
CID 106100572
methyl 2-[(1-ethylcyclobutyl)methylamino]butanoate
CID 107302654
propan-2-yl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
CID 81131007
ethyl 3-[(3-hydroxyoxolan-3-yl)methylamino]butanoate
CID 106100665
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
CID 65121052
methyl 2-[[1-(dimethylamino)cyclobutyl]methylamino]butanoate
CID 105415620
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride
CID 120922194
4-[(methoxyamino)methyl]oxan-4-ol
CID 130638339

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate?
The IUPAC name of methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate (CID 115353524) is methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate?
The canonical SMILES for methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate is CCC(NCC1(O)CCOCC1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate?
The InChIKey is WWIKIZXFMLDEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-9(10(13)15-2)12-8-11(14)4-6-16-7-5-11/h9,12,14H,3-8H2,1-2H3.
What are the key properties of methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate?
methyl 2-[(4-hydroxyoxan-4-yl)methylamino]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 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate is sourced from PubChem (CID 115353524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).