butan-2-yl 2-amino-2-phenylacetate;hydrochloride

C12H18ClNO2 — CID 139951083

IUPACbutan-2-yl 2-amino-2-phenylacetate;hydrochloride
SMILESCCC(C)OC(=O)C(N)c1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-9(2)15-12(14)11(13)10-7-5-4-6-8-10;/h4-9,11H,3,13H2,1-2H3;1H
InChIKeyQKXJSKCQANHUNZ-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.45
Rot. Bonds4

About butan-2-yl 2-amino-2-phenylacetate;hydrochloride

butan-2-yl 2-amino-2-phenylacetate;hydrochloride (PubChem CID 139951083) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is butan-2-yl 2-amino-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Namebutan-2-yl 2-amino-2-phenylacetate;hydrochloride
PubChem CID139951083
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Namebutan-2-yl 2-amino-2-phenylacetate;hydrochloride
SMILESCCC(C)OC(=O)C(N)c1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-9(2)15-12(14)11(13)10-7-5-4-6-8-10;/h4-9,11H,3,13H2,1-2H3;1H
InChIKeyQKXJSKCQANHUNZ-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
1-amino-4-methyl-1-phenylhexan-2-one
CID 116551142
(1R)-1-amino-4-methyl-1-phenylhexan-2-one
CID 104891009
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
butan-2-yl 3-methyl-2-phenoxybutanoate
CID 166438385
2-ethoxyethyl 2-amino-2-phenylacetate
CID 61278418
butan-2-yl 2-methylidene-3-phenylpentanoate
CID 174904170
2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid
CID 69337835
butan-2-yl (2R)-2-aminopropanoate
CID 45086644

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-amino-2-phenylacetate;hydrochloride?
The IUPAC name of butan-2-yl 2-amino-2-phenylacetate;hydrochloride (CID 139951083) is butan-2-yl 2-amino-2-phenylacetate;hydrochloride.
What is the SMILES notation for butan-2-yl 2-amino-2-phenylacetate;hydrochloride?
The canonical SMILES for butan-2-yl 2-amino-2-phenylacetate;hydrochloride is CCC(C)OC(=O)C(N)c1ccccc1.Cl.
What is the InChIKey of butan-2-yl 2-amino-2-phenylacetate;hydrochloride?
The InChIKey is QKXJSKCQANHUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-3-9(2)15-12(14)11(13)10-7-5-4-6-8-10;/h4-9,11H,3,13H2,1-2H3;1H.
What are the key properties of butan-2-yl 2-amino-2-phenylacetate;hydrochloride?
butan-2-yl 2-amino-2-phenylacetate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-amino-2-phenylacetate;hydrochloride is sourced from PubChem (CID 139951083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).