methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate

C7H14N2O3 — CID 117126525

IUPACmethyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)CCN
InChIInChI=1S/C7H14N2O3/c1-9(4-3-8)6(10)5-7(11)12-2/h3-5,8H2,1-2H3
InChIKeyDMDWHCNHLRJBOK-UHFFFAOYSA-N
MW174.20 g/mol
LogP-1.03
Rot. Bonds4

About methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate

methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate (PubChem CID 117126525) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate
PubChem CID117126525
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Namemethyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)CCN
InChIInChI=1S/C7H14N2O3/c1-9(4-3-8)6(10)5-7(11)12-2/h3-5,8H2,1-2H3
InChIKeyDMDWHCNHLRJBOK-UHFFFAOYSA-N
XLogP-1.03
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(2-aminoethyl)-N-methylcarbamate
CID 58684648
N-(2-aminoethyl)-2-ethoxy-N-methylacetamide
CID 61350460
N-(2-aminoethyl)-N-methyl-3-sulfanylpropanamide
CID 117126542
methyl 2-[2-aminoethyl(propyl)amino]acetate
CID 63383086
methyl 2-[3-aminopropanoyl(methyl)amino]acetate;hydrochloride
CID 155943272
methyl 2-[2-[2-aminoethyl-(2-methoxy-2-oxoethyl)amino]ethyl-ethylamino]acetate
CID 155041284
N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate
CID 131738461
N-(2-aminoethyl)-N-methylcarbamoyl iodide
CID 147395077
methyl 3-[(2-bromoacetyl)-methylamino]propanoate
CID 63679346
methyl 3-[methyl(propan-2-yl)amino]-3-oxopropanoate
CID 115174190
methyl 2-[5-aminopentyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63383203
N-(2-aminoethyl)-N,3-dimethyl-4-oxopentanamide
CID 170240905

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate (CID 117126525) is methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate is COC(=O)CC(=O)N(C)CCN.
What is the InChIKey of methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate?
The InChIKey is DMDWHCNHLRJBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-9(4-3-8)6(10)5-7(11)12-2/h3-5,8H2,1-2H3.
What are the key properties of methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate?
methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate has a molecular weight of 174.20 g/mol, XLogP of -1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate is sourced from PubChem (CID 117126525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).