ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate

C12H20N2O2 — CID 125472006

IUPACethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC([C@@H](N)C#N)CC1
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)7-9-3-5-10(6-4-9)11(14)8-13/h9-11H,2-7,14H2,1H3/t9?,10?,11-/m0/s1
InChIKeyGBWOOCCURKBGKS-ILDUYXDCSA-N
MW224.30 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate

ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate (PubChem CID 125472006) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate
PubChem CID125472006
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC([C@@H](N)C#N)CC1
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)7-9-3-5-10(6-4-9)11(14)8-13/h9-11H,2-7,14H2,1H3/t9?,10?,11-/m0/s1
InChIKeyGBWOOCCURKBGKS-ILDUYXDCSA-N
XLogP1.60
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate (CID 125472006) is ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate is CCOC(=O)CC1CCC([C@@H](N)C#N)CC1.
What is the InChIKey of ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate?
The InChIKey is GBWOOCCURKBGKS-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-16-12(15)7-9-3-5-10(6-4-9)11(14)8-13/h9-11H,2-7,14H2,1H3/t9?,10?,11-/m0/s1.
What are the key properties of ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate?
ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate has a molecular weight of 224.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate is sourced from PubChem (CID 125472006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).