ethyl 3-[(2-cyanocyclohexyl)amino]propanoate

C12H20N2O2 — CID 62742982

IUPACethyl 3-[(2-cyanocyclohexyl)amino]propanoate
SMILESCCOC(=O)CCNC1CCCCC1C#N
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)7-8-14-11-6-4-3-5-10(11)9-13/h10-11,14H,2-8H2,1H3
InChIKeyVDNCFLFRVUCUPH-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.61
Rot. Bonds5

About ethyl 3-[(2-cyanocyclohexyl)amino]propanoate

ethyl 3-[(2-cyanocyclohexyl)amino]propanoate (PubChem CID 62742982) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 3-[(2-cyanocyclohexyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-cyanocyclohexyl)amino]propanoate
PubChem CID62742982
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 3-[(2-cyanocyclohexyl)amino]propanoate
SMILESCCOC(=O)CCNC1CCCCC1C#N
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)7-8-14-11-6-4-3-5-10(11)9-13/h10-11,14H,2-8H2,1H3
InChIKeyVDNCFLFRVUCUPH-UHFFFAOYSA-N
XLogP1.61
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-cyanocyclohexyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-cyanocyclohexyl)amino]propanoate (CID 62742982) is ethyl 3-[(2-cyanocyclohexyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-cyanocyclohexyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-cyanocyclohexyl)amino]propanoate is CCOC(=O)CCNC1CCCCC1C#N.
What is the InChIKey of ethyl 3-[(2-cyanocyclohexyl)amino]propanoate?
The InChIKey is VDNCFLFRVUCUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-16-12(15)7-8-14-11-6-4-3-5-10(11)9-13/h10-11,14H,2-8H2,1H3.
What are the key properties of ethyl 3-[(2-cyanocyclohexyl)amino]propanoate?
ethyl 3-[(2-cyanocyclohexyl)amino]propanoate has a molecular weight of 224.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-cyanocyclohexyl)amino]propanoate is sourced from PubChem (CID 62742982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).