methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate

C12H20N2O3 — CID 114291326

IUPACmethyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate
SMILESCCC(C)(C#N)C(=O)N(C)CC(C)C(=O)OC
InChIInChI=1S/C12H20N2O3/c1-6-12(3,8-13)11(16)14(4)7-9(2)10(15)17-5/h9H,6-7H2,1-5H3
InChIKeyXYWMAPMGIKDIMA-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.19
Rot. Bonds5

About methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate

methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate (PubChem CID 114291326) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate
PubChem CID114291326
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate
SMILESCCC(C)(C#N)C(=O)N(C)CC(C)C(=O)OC
InChIInChI=1S/C12H20N2O3/c1-6-12(3,8-13)11(16)14(4)7-9(2)10(15)17-5/h9H,6-7H2,1-5H3
InChIKeyXYWMAPMGIKDIMA-UHFFFAOYSA-N
XLogP1.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(2-hydroxypropyl)-N,2-dimethylbutanamide
CID 114291419
2-cyano-N-(2-hydroxy-3-methoxypropyl)-N,2-dimethylbutanamide
CID 114291307
methyl (2S)-3-(dipropylamino)-2-methylpropanoate
CID 92938899
methyl 3-(dipropylamino)-2-methylpropanoate
CID 3015534
2-cyano-N-ethyl-2-methyl-N-propan-2-ylbutanamide
CID 114291087
methyl 3-[[(2S)-2-aminobutanoyl]-methylamino]-2-methylpropanoate
CID 79024253
methyl 2-[(2-cyano-2-methylbutanoyl)-ethylamino]acetate
CID 114291310
2-[[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
CID 62822215
2-cyano-N-(4-methoxyphenyl)-N,2-dimethylbutanamide
CID 114291390
methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate
CID 103372172
methyl 3-[1-hydroxypropan-2-yl(methyl)amino]-2-methylpropanoate
CID 104552508
4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate
CID 88550662

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate (CID 114291326) is methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate is CCC(C)(C#N)C(=O)N(C)CC(C)C(=O)OC.
What is the InChIKey of methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate?
The InChIKey is XYWMAPMGIKDIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-6-12(3,8-13)11(16)14(4)7-9(2)10(15)17-5/h9H,6-7H2,1-5H3.
What are the key properties of methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate?
methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate has a molecular weight of 240.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 114291326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).