ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate

C12H21NO4 — CID 63897751

IUPACethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC1CCCO1
InChIInChI=1S/C12H21NO4/c1-3-16-12(15)7-10(14)8-13(2)9-11-5-4-6-17-11/h11H,3-9H2,1-2H3
InChIKeyVTHAKGNUWKSWHE-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.62
Rot. Bonds7

About ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate

ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate (PubChem CID 63897751) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate
PubChem CID63897751
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC1CCCO1
InChIInChI=1S/C12H21NO4/c1-3-16-12(15)7-10(14)8-13(2)9-11-5-4-6-17-11/h11H,3-9H2,1-2H3
InChIKeyVTHAKGNUWKSWHE-UHFFFAOYSA-N
XLogP0.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1,3-dioxan-4-ylmethyl(methyl)amino]acetate
CID 55208525
methyl 2-[bis(oxolan-2-ylmethyl)amino]acetate
CID 47039081
ethyl 2-[cyclopropyl-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]acetate
CID 62027423
ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498540
methyl 3-[methyl(oxan-2-ylmethyl)amino]propanoate
CID 61233938
(2-ethoxy-2-oxoethyl) 2-(oxolan-2-yl)acetate
CID 78876031
ethyl 2-[[(2R)-oxolan-2-yl]methoxy]acetate
CID 28940137
ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 86825123
ethyl 2-[2-(oxolan-2-yl)ethyl-propylamino]acetate
CID 65166216
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate
CID 40787289
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate (CID 63897751) is ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)CC1CCCO1.
What is the InChIKey of ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate?
The InChIKey is VTHAKGNUWKSWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-16-12(15)7-10(14)8-13(2)9-11-5-4-6-17-11/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate?
ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate has a molecular weight of 243.30 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate is sourced from PubChem (CID 63897751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).