ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate

C12H22N2O3 — CID 170570680

IUPACethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate
SMILESCC.CCOC(=O)CN(C(=O)CC#N)C(C)C
InChIInChI=1S/C10H16N2O3.C2H6/c1-4-15-10(14)7-12(8(2)3)9(13)5-6-11;1-2/h8H,4-5,7H2,1-3H3;1-2H3
InChIKeyHYFFHEGOIORAIL-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.73
Rot. Bonds5

About ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate

ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate (PubChem CID 170570680) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate
PubChem CID170570680
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate
SMILESCC.CCOC(=O)CN(C(=O)CC#N)C(C)C
InChIInChI=1S/C10H16N2O3.C2H6/c1-4-15-10(14)7-12(8(2)3)9(13)5-6-11;1-2/h8H,4-5,7H2,1-3H3;1-2H3
InChIKeyHYFFHEGOIORAIL-UHFFFAOYSA-N
XLogP1.73
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-oxoethoxy]acetic acid
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ethyl 2-[(3,5-dibromobenzoyl)-propan-2-ylamino]acetate
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ethyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]-propan-2-ylamino]acetate
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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate?
The IUPAC name of ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate (CID 170570680) is ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate is CC.CCOC(=O)CN(C(=O)CC#N)C(C)C.
What is the InChIKey of ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate?
The InChIKey is HYFFHEGOIORAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3.C2H6/c1-4-15-10(14)7-12(8(2)3)9(13)5-6-11;1-2/h8H,4-5,7H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate?
ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate has a molecular weight of 242.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 170570680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).