methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate

C7H12NO4- — CID 123211502

IUPACmethyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILES[CH2-]N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C7H12NO4/c1-8(4-6(9)11-2)5-7(10)12-3/h1,4-5H2,2-3H3/q-1
InChIKeyVPACXMBFAOCMPZ-UHFFFAOYSA-N
MW174.18 g/mol
LogP-0.57
Rot. Bonds4

About methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 123211502) has the molecular formula C7H12NO4- and a molecular weight of 174.18 g/mol. Its IUPAC name is methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID123211502
Molecular FormulaC7H12NO4-
Molecular Weight174.18 g/mol
Exact Mass174.08
IUPAC Namemethyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILES[CH2-]N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C7H12NO4/c1-8(4-6(9)11-2)5-7(10)12-3/h1,4-5H2,2-3H3/q-1
InChIKeyVPACXMBFAOCMPZ-UHFFFAOYSA-N
XLogP-0.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[hydroxymethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 90025602
methyl 2-[methoxycarbonyl(methyl)amino]acetate;hydrochloride
CID 174628229
methyl 2-[formyl(methoxycarbonyl)amino]acetate
CID 166484365
methyl 2-[ethoxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953811
methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 139666753
methyl 3-[(2-methoxy-2-oxoethyl)-methylamino]propanoate
CID 60658617
methyl 2-[bis(1-hydroxyethyl)amino]acetate
CID 175353629
methyl 2-[bis(2-amino-2-oxoethyl)amino]acetate
CID 62921537
CID 87726616
CID 87726616
methyl 2-[[(1R,2R)-2-[bis(2-methoxy-2-oxoethyl)amino]cyclopropyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 90672418
methyl 2-[bis[2-(diethylamino)ethyl]amino]acetate
CID 142240195
methyl 2-[(2-methoxy-2-oxoethoxy)-methylamino]acetate
CID 87277732

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 123211502) is methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate is [CH2-]N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is VPACXMBFAOCMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO4/c1-8(4-6(9)11-2)5-7(10)12-3/h1,4-5H2,2-3H3/q-1.
What are the key properties of methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 174.18 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 123211502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).