ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate

C12H23NO4 — CID 104760859

IUPACethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCC1(OC)CCOC1
InChIInChI=1S/C12H23NO4/c1-4-17-11(14)10(2)7-13-8-12(15-3)5-6-16-9-12/h10,13H,4-9H2,1-3H3
InChIKeyIAKUOCYZIVEGOK-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.58
Rot. Bonds7

About ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate

ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate (PubChem CID 104760859) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate
PubChem CID104760859
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCC1(OC)CCOC1
InChIInChI=1S/C12H23NO4/c1-4-17-11(14)10(2)7-13-8-12(15-3)5-6-16-9-12/h10,13H,4-9H2,1-3H3
InChIKeyIAKUOCYZIVEGOK-UHFFFAOYSA-N
XLogP0.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(3-methoxyoxolan-3-yl)methylamino]propanamide
CID 103266375
N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbutan-1-amine
CID 104705079
1-[(3-methoxyoxolan-3-yl)methylamino]butan-2-ol
CID 104760822
propan-2-yl 2-[(3-methoxyoxolan-3-yl)methylamino]acetate
CID 104760743
2-[(3-methoxyoxolan-3-yl)methylamino]propanamide
CID 104704803
propan-2-yl N-[(3-methoxyoxolan-3-yl)methyl]carbamate
CID 116657841
methyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-phenylpropanoate
CID 104761009
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
N-[2-[(3-methoxyoxolan-3-yl)methylamino]ethyl]acetamide
CID 107529927
2-[(3-methoxyoxolan-3-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113450182
(2S)-2-amino-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylpentanamide
CID 113450272
4-(2-aminoethyl)-N-[(3-methoxyoxolan-3-yl)methyl]heptanamide
CID 104761558

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate (CID 104760859) is ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate is CCOC(=O)C(C)CNCC1(OC)CCOC1.
What is the InChIKey of ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate?
The InChIKey is IAKUOCYZIVEGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-17-11(14)10(2)7-13-8-12(15-3)5-6-16-9-12/h10,13H,4-9H2,1-3H3.
What are the key properties of ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate?
ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate has a molecular weight of 245.32 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 104760859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).