ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate

C12H20N2O4 — CID 114409895

IUPACethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H20N2O4/c1-3-18-12(16)10(13)11(15)14-6-4-9(5-7-14)8-17-2/h4,10H,3,5-8,13H2,1-2H3
InChIKeyHROBSLNNLFBDPM-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.32
Rot. Bonds5

About ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate

ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate (PubChem CID 114409895) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate
PubChem CID114409895
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H20N2O4/c1-3-18-12(16)10(13)11(15)14-6-4-9(5-7-14)8-17-2/h4,10H,3,5-8,13H2,1-2H3
InChIKeyHROBSLNNLFBDPM-UHFFFAOYSA-N
XLogP-0.32
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
CID 114489920
ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 106313759
ethyl 2-amino-3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 114409125
ethyl 2-amino-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 114409532
2-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114409602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate (CID 114409895) is ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate is CCOC(=O)C(N)C(=O)N1CC=C(COC)CC1.
What is the InChIKey of ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate?
The InChIKey is HROBSLNNLFBDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-18-12(16)10(13)11(15)14-6-4-9(5-7-14)8-17-2/h4,10H,3,5-8,13H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate?
ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate has a molecular weight of 256.30 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 114409895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).