methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate

C13H25NO3 — CID 115233530

IUPACmethyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(C)CCC1CCOCC1
InChIInChI=1S/C13H25NO3/c1-14(8-3-4-13(15)16-2)9-5-12-6-10-17-11-7-12/h12H,3-11H2,1-2H3
InChIKeyIYYULCQKUQMGKZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.69
Rot. Bonds7

About methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate

methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate (PubChem CID 115233530) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate
PubChem CID115233530
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(C)CCC1CCOCC1
InChIInChI=1S/C13H25NO3/c1-14(8-3-4-13(15)16-2)9-5-12-6-10-17-11-7-12/h12H,3-11H2,1-2H3
InChIKeyIYYULCQKUQMGKZ-UHFFFAOYSA-N
XLogP1.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(oxan-4-yl)propanoate
CID 55296577
methyl 4-[cyclopentylmethyl(methyl)amino]butanoate
CID 62013646
1-[methyl-[2-(oxan-4-yl)ethyl]amino]propan-2-one
CID 115235227
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
methyl 4-[methyl(oxolane-3-carbonyl)amino]butanoate
CID 47981255
N-(2-chloroethyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115215246
3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
CID 115163624
4-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]butanamide
CID 115155515
3-[2-cyclopentylethyl(methyl)amino]propanoic acid
CID 115218342
methyl 2-methyl-2-(methylamino)-4-[methyl(oxan-4-ylmethyl)amino]butanoate
CID 63711102
methyl 5-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]-5-oxopentanoate
CID 25450495

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate (CID 115233530) is methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate is COC(=O)CCCN(C)CCC1CCOCC1.
What is the InChIKey of methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate?
The InChIKey is IYYULCQKUQMGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-14(8-3-4-13(15)16-2)9-5-12-6-10-17-11-7-12/h12H,3-11H2,1-2H3.
What are the key properties of methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate?
methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate has a molecular weight of 243.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoate is sourced from PubChem (CID 115233530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).