methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate

C9H16ClNO3 — CID 62728356

IUPACmethyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C(C)CCl
InChIInChI=1S/C9H16ClNO3/c1-4-11(6-8(12)14-3)9(13)7(2)5-10/h7H,4-6H2,1-3H3
InChIKeyJJEUWHLJOVGIMF-UHFFFAOYSA-N
MW221.68 g/mol
LogP0.88
Rot. Bonds5

About methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate

methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate (PubChem CID 62728356) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate
PubChem CID62728356
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Namemethyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C(C)CCl
InChIInChI=1S/C9H16ClNO3/c1-4-11(6-8(12)14-3)9(13)7(2)5-10/h7H,4-6H2,1-3H3
InChIKeyJJEUWHLJOVGIMF-UHFFFAOYSA-N
XLogP0.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[1-(diethylamino)-1-oxopropan-2-yl]-methylamino]acetate
CID 60721008
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylpropanamide
CID 79389720
methyl 2-[[1-(diethylamino)-1-oxopropan-2-yl]-propylamino]acetate
CID 62011369
methyl 2-[(3-chloro-2,2-dimethylpropanoyl)-ethylamino]acetate
CID 63665289
methyl 2-[2-ethylbutanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953627
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259
methyl 2-[ethyl-[2-(4-methoxyphenoxy)propanoyl]amino]acetate
CID 61383641
N,N-dibutyl-3-chloro-2-methylpropanamide
CID 62728082
3-chloro-2-methyl-N-[2-(methylamino)-2-oxoethyl]-N-propylpropanamide
CID 62727427
methyl 2-[2-cyclopropylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 79507050
3-chloro-N-[2-(dimethylamino)ethyl]-2-methyl-N-propylpropanamide
CID 62727054
3-[ethyl-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853214

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate?
The IUPAC name of methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate (CID 62728356) is methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate?
The canonical SMILES for methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate is CCN(CC(=O)OC)C(=O)C(C)CCl.
What is the InChIKey of methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate?
The InChIKey is JJEUWHLJOVGIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-4-11(6-8(12)14-3)9(13)7(2)5-10/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate?
methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate has a molecular weight of 221.68 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate is sourced from PubChem (CID 62728356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).