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

C8H14ClNO4 — CID 139666753

IUPACmethyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CCCl)CC(=O)OC
InChIInChI=1S/C8H14ClNO4/c1-13-7(11)5-10(4-3-9)6-8(12)14-2/h3-6H2,1-2H3
InChIKeyMGDXMGZGNWEYIB-UHFFFAOYSA-N
MW223.66 g/mol
LogP-0.13
Rot. Bonds6

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

methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 139666753) has the molecular formula C8H14ClNO4 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID139666753
Molecular FormulaC8H14ClNO4
Molecular Weight223.66 g/mol
Exact Mass223.06
IUPAC Namemethyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CCCl)CC(=O)OC
InChIInChI=1S/C8H14ClNO4/c1-13-7(11)5-10(4-3-9)6-8(12)14-2/h3-6H2,1-2H3
InChIKeyMGDXMGZGNWEYIB-UHFFFAOYSA-N
XLogP-0.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 87578927
2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 19388423
methyl 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 19426049
methyl 2-[hydroxymethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 90025602
methyl 2-[bis[2-(diethylamino)ethyl]amino]acetate
CID 142240195
methyl 2-[2-chloroprop-2-enyl(propyl)amino]acetate
CID 62011366
methyl 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-butylamino]acetate
CID 58850907
methyl 2-[(3-hydroxy-3-methylbutyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 79355102
methyl 2-[5-aminopentyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63383203
methyl 2-[(2-methoxy-2-oxoethyl)-(2-propoxyethyl)amino]acetate
CID 106456115
methyl 2-[bis(2-amino-2-oxoethyl)amino]acetate
CID 62921537
6-[bis(2-methoxy-2-oxoethyl)amino]hexanoic acid
CID 86014416

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 139666753) is methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CCCl)CC(=O)OC.
What is the InChIKey of methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is MGDXMGZGNWEYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO4/c1-13-7(11)5-10(4-3-9)6-8(12)14-2/h3-6H2,1-2H3.
What are the key properties of methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 223.66 g/mol, XLogP of -0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 139666753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).