methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate

C11H18N2O3 — CID 114291310

IUPACmethyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C(C)(C#N)CC
InChIInChI=1S/C11H18N2O3/c1-5-11(3,8-12)10(15)13(6-2)7-9(14)16-4/h5-7H2,1-4H3
InChIKeyRBIMKGOJJJMYBL-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.95
Rot. Bonds5

About methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate

methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate (PubChem CID 114291310) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate
PubChem CID114291310
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C(C)(C#N)CC
InChIInChI=1S/C11H18N2O3/c1-5-11(3,8-12)10(15)13(6-2)7-9(14)16-4/h5-7H2,1-4H3
InChIKeyRBIMKGOJJJMYBL-UHFFFAOYSA-N
XLogP0.95
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-cyano-2-methylpropanoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 55151953
methyl 2-[(3-chloro-2,2-dimethylpropanoyl)-ethylamino]acetate
CID 63665289
2-cyano-N-ethyl-2-methyl-N-propan-2-ylbutanamide
CID 114291087
2-cyano-N-hydroxy-2-methylbutanamide
CID 127007084
methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate
CID 114291326
methyl 2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]acetate
CID 112603588
methyl 2-[2,2-dimethylbutanoyl(propyl)amino]acetate
CID 62679600
methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate
CID 55206623
2-cyano-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylpropanamide
CID 61061252
ethyl 4-[ethyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
CID 54979582
N-(2-amino-2-oxoethyl)-2-cyano-N-ethyl-2-methylpropanamide
CID 103102368
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate?
The IUPAC name of methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate (CID 114291310) is methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate?
The canonical SMILES for methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate is CCN(CC(=O)OC)C(=O)C(C)(C#N)CC.
What is the InChIKey of methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate?
The InChIKey is RBIMKGOJJJMYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-11(3,8-12)10(15)13(6-2)7-9(14)16-4/h5-7H2,1-4H3.
What are the key properties of methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate?
methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate has a molecular weight of 226.28 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate is sourced from PubChem (CID 114291310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).