ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride

C7H13ClN2O2 — CID 131858881

IUPACethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CCC#N.Cl
InChIInChI=1S/C7H12N2O2.ClH/c1-2-11-7(10)6(9)4-3-5-8;/h6H,2-4,9H2,1H3;1H/t6-;/m0./s1
InChIKeyGFPWWIVCQKSBNN-RGMNGODLSA-N
MW192.65 g/mol
LogP0.60
Rot. Bonds4

About ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride

ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride (PubChem CID 131858881) has the molecular formula C7H13ClN2O2 and a molecular weight of 192.65 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
PubChem CID131858881
Molecular FormulaC7H13ClN2O2
Molecular Weight192.65 g/mol
Exact Mass192.07
IUPAC Nameethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CCC#N.Cl
InChIInChI=1S/C7H12N2O2.ClH/c1-2-11-7(10)6(9)4-3-5-8;/h6H,2-4,9H2,1H3;1H/t6-;/m0./s1
InChIKeyGFPWWIVCQKSBNN-RGMNGODLSA-N
XLogP0.60
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride (CID 131858881) is ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride is CCOC(=O)[C@@H](N)CCC#N.Cl.
What is the InChIKey of ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride?
The InChIKey is GFPWWIVCQKSBNN-RGMNGODLSA-N. The full InChI is InChI=1S/C7H12N2O2.ClH/c1-2-11-7(10)6(9)4-3-5-8;/h6H,2-4,9H2,1H3;1H/t6-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride?
ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride has a molecular weight of 192.65 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride is sourced from PubChem (CID 131858881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).