ethyl (3S)-3-aminobutanoate;hydrochloride

C6H14ClNO2 — CID 42614517

IUPACethyl (3S)-3-aminobutanoate;hydrochloride
SMILESCCOC(=O)C[C@H](C)N.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-3-9-6(8)4-5(2)7;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
InChIKeyISVBSAIYXBEVSI-JEDNCBNOSA-N
MW167.64 g/mol
LogP0.71
Rot. Bonds3

About ethyl (3S)-3-aminobutanoate;hydrochloride

ethyl (3S)-3-aminobutanoate;hydrochloride (PubChem CID 42614517) has the molecular formula C6H14ClNO2 and a molecular weight of 167.64 g/mol. Its IUPAC name is ethyl (3S)-3-aminobutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-aminobutanoate;hydrochloride
PubChem CID42614517
Molecular FormulaC6H14ClNO2
Molecular Weight167.64 g/mol
Exact Mass167.07
IUPAC Nameethyl (3S)-3-aminobutanoate;hydrochloride
SMILESCCOC(=O)C[C@H](C)N.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-3-9-6(8)4-5(2)7;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
InChIKeyISVBSAIYXBEVSI-JEDNCBNOSA-N
XLogP0.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Aminobutanoate
CID 25201443
Ethyl 3-aminobutyrate
CID 98103
beta-Alanine, ethyl ester, hydrochloride
CID 458475
Ethyl 3-aminopropanoate
CID 419889
ethyl (2S)-2-aminobutanoate hydrochloride
CID 12844024
Ethyl 3-(methylamino)butanoate
CID 10396954
(3-Ethoxy-3-oxopropyl)azanium chloride
CID 10855676
(4R)-4-aminooxolan-2-one hydrochloride
CID 53350318
Ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
methyl (3R)-3-aminopentanoate hydrochloride
CID 10149028
Methyl 3-aminobutanoate hydrochloride
CID 12500431
Ethyl 3-amino-2-methylpropanoate hydrochloride
CID 19611788

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-aminobutanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-aminobutanoate;hydrochloride (CID 42614517) is ethyl (3S)-3-aminobutanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-aminobutanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-aminobutanoate;hydrochloride is CCOC(=O)C[C@H](C)N.Cl.
What is the InChIKey of ethyl (3S)-3-aminobutanoate;hydrochloride?
The InChIKey is ISVBSAIYXBEVSI-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H13NO2.ClH/c1-3-9-6(8)4-5(2)7;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1.
What are the key properties of ethyl (3S)-3-aminobutanoate;hydrochloride?
ethyl (3S)-3-aminobutanoate;hydrochloride has a molecular weight of 167.64 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-aminobutanoate;hydrochloride is sourced from PubChem (CID 42614517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).