2-cyanoethylcarbamoyl 2-propylpentanoate

C12H20N2O3 — CID 91552443

IUPAC2-cyanoethylcarbamoyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC(=O)NCCC#N
InChIInChI=1S/C12H20N2O3/c1-3-6-10(7-4-2)11(15)17-12(16)14-9-5-8-13/h10H,3-7,9H2,1-2H3,(H,14,16)
InChIKeyDIYKFGNSEYOJPZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.37
Rot. Bonds7

About 2-cyanoethylcarbamoyl 2-propylpentanoate

2-cyanoethylcarbamoyl 2-propylpentanoate (PubChem CID 91552443) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-cyanoethylcarbamoyl 2-propylpentanoate.

Molecular Properties

Compound Name2-cyanoethylcarbamoyl 2-propylpentanoate
PubChem CID91552443
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-cyanoethylcarbamoyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC(=O)NCCC#N
InChIInChI=1S/C12H20N2O3/c1-3-6-10(7-4-2)11(15)17-12(16)14-9-5-8-13/h10H,3-7,9H2,1-2H3,(H,14,16)
InChIKeyDIYKFGNSEYOJPZ-UHFFFAOYSA-N
XLogP2.37
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-propylpentanoyl 2-propylpentanoate
CID 10923624
cyanomethyl 2-propylpentanoate
CID 140799201
N-(2-cyanoethyl)-2-ethylhexanamide
CID 62666386
1-(2-cyanoethyl)-3-methoxyurea
CID 130650869
octadecylcarbamoyl 2-ethylhexanoate
CID 18352248
N-(2-cyanoethyl)butanamide
CID 14899794
N-(2-cyanoethyl)-2-methoxyacetamide
CID 60668880
(2-aminoacetyl) 2-propylpentanoate
CID 87611330
1-(2-cyanoethyl)-3-ethylurea
CID 60971056
2-propylnonanoyl 2-propylnonanoate
CID 54359138
hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate
CID 87993719
N-(2-cyanoethyl)-2-(hexan-2-ylamino)acetamide
CID 62199849

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethylcarbamoyl 2-propylpentanoate?
The IUPAC name of 2-cyanoethylcarbamoyl 2-propylpentanoate (CID 91552443) is 2-cyanoethylcarbamoyl 2-propylpentanoate.
What is the SMILES notation for 2-cyanoethylcarbamoyl 2-propylpentanoate?
The canonical SMILES for 2-cyanoethylcarbamoyl 2-propylpentanoate is CCCC(CCC)C(=O)OC(=O)NCCC#N.
What is the InChIKey of 2-cyanoethylcarbamoyl 2-propylpentanoate?
The InChIKey is DIYKFGNSEYOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-6-10(7-4-2)11(15)17-12(16)14-9-5-8-13/h10H,3-7,9H2,1-2H3,(H,14,16).
What are the key properties of 2-cyanoethylcarbamoyl 2-propylpentanoate?
2-cyanoethylcarbamoyl 2-propylpentanoate has a molecular weight of 240.30 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethylcarbamoyl 2-propylpentanoate is sourced from PubChem (CID 91552443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).