ethyl 2-(oxan-4-ylmethylamino)butanoate

C12H23NO3 — CID 64670157

IUPACethyl 2-(oxan-4-ylmethylamino)butanoate
SMILESCCOC(=O)C(CC)NCC1CCOCC1
InChIInChI=1S/C12H23NO3/c1-3-11(12(14)16-4-2)13-9-10-5-7-15-8-6-10/h10-11,13H,3-9H2,1-2H3
InChIKeyCKLAIIIMOQMDKZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.34
Rot. Bonds6

About ethyl 2-(oxan-4-ylmethylamino)butanoate

ethyl 2-(oxan-4-ylmethylamino)butanoate (PubChem CID 64670157) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 2-(oxan-4-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-(oxan-4-ylmethylamino)butanoate
PubChem CID64670157
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 2-(oxan-4-ylmethylamino)butanoate
SMILESCCOC(=O)C(CC)NCC1CCOCC1
InChIInChI=1S/C12H23NO3/c1-3-11(12(14)16-4-2)13-9-10-5-7-15-8-6-10/h10-11,13H,3-9H2,1-2H3
InChIKeyCKLAIIIMOQMDKZ-UHFFFAOYSA-N
XLogP1.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(oxolan-3-ylmethylamino)pentanoate
CID 79041046
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350
methyl (2R)-2-(cyclopropylmethylamino)butanoate
CID 67121985
2-(oxolan-3-ylmethylamino)butanoic acid
CID 64668954
methyl 2-(oxan-3-ylmethylamino)butanoate
CID 115353202
ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate
CID 64913476
methyl 2-(oxan-4-ylmethylamino)propanoate
CID 62385686
methyl 2-(oxolan-3-ylmethylamino)hexanoate
CID 103868431
ethyl 2-[(1-methylpiperidin-4-yl)methylamino]pentanoate
CID 83041204
ethyl 2-(thian-2-ylmethylamino)butanoate
CID 80601085
ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
CID 81039682
ethyl 2-(propylamino)butanoate
CID 60795885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxan-4-ylmethylamino)butanoate?
The IUPAC name of ethyl 2-(oxan-4-ylmethylamino)butanoate (CID 64670157) is ethyl 2-(oxan-4-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 2-(oxan-4-ylmethylamino)butanoate?
The canonical SMILES for ethyl 2-(oxan-4-ylmethylamino)butanoate is CCOC(=O)C(CC)NCC1CCOCC1.
What is the InChIKey of ethyl 2-(oxan-4-ylmethylamino)butanoate?
The InChIKey is CKLAIIIMOQMDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-11(12(14)16-4-2)13-9-10-5-7-15-8-6-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(oxan-4-ylmethylamino)butanoate?
ethyl 2-(oxan-4-ylmethylamino)butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxan-4-ylmethylamino)butanoate is sourced from PubChem (CID 64670157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).