methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate

C11H18N2O3 — CID 55206623

IUPACmethyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C(C)(C)C#N)C(C)C
InChIInChI=1S/C11H18N2O3/c1-8(2)13(6-9(14)16-5)10(15)11(3,4)7-12/h8H,6H2,1-5H3
InChIKeyBUIQGZSRBYMJJX-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.95
Rot. Bonds4

About methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate

methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate (PubChem CID 55206623) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate
PubChem CID55206623
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C(C)(C)C#N)C(C)C
InChIInChI=1S/C11H18N2O3/c1-8(2)13(6-9(14)16-5)10(15)11(3,4)7-12/h8H,6H2,1-5H3
InChIKeyBUIQGZSRBYMJJX-UHFFFAOYSA-N
XLogP0.95
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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-[[2-methyl-2-(methylamino)propanoyl]-propan-2-ylamino]acetate
CID 62847263
methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate
CID 60766662
methyl 2-[propan-2-yl(prop-2-enoyl)amino]acetate
CID 60948405
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate
CID 55028892
methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
CID 113226999
methyl 2-[2-cyanopropyl(propan-2-yl)amino]acetate
CID 62026091
2-hydroxy-3-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-2-methylpropanoic acid
CID 66175740
methyl 2-[3-aminopropanoyl(propan-2-yl)amino]acetate
CID 60946562
methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate
CID 114291310
methyl 4-cyano-3-hydroxy-4-methylpentanoate
CID 22723506
methyl 2-[3-methylpentanoyl(propan-2-yl)amino]acetate
CID 114875753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate (CID 55206623) is methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate is COC(=O)CN(C(=O)C(C)(C)C#N)C(C)C.
What is the InChIKey of methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate?
The InChIKey is BUIQGZSRBYMJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(2)13(6-9(14)16-5)10(15)11(3,4)7-12/h8H,6H2,1-5H3.
What are the key properties of methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate?
methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate has a molecular weight of 226.28 g/mol, XLogP of 0.95, 4 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-methylpropanoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 55206623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).