ethyl 2-amino-2-benzylbutanoate

C13H19NO2 — CID 10857051

IUPACethyl 2-amino-2-benzylbutanoate
SMILESCCOC(=O)C(N)(CC)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-13(14,12(15)16-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10,14H2,1-2H3
InChIKeyRBVAGJFLAMZYSH-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.90
Rot. Bonds5

About ethyl 2-amino-2-benzylbutanoate

ethyl 2-amino-2-benzylbutanoate (PubChem CID 10857051) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 2-amino-2-benzylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-benzylbutanoate
PubChem CID10857051
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 2-amino-2-benzylbutanoate
SMILESCCOC(=O)C(N)(CC)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-13(14,12(15)16-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10,14H2,1-2H3
InChIKeyRBVAGJFLAMZYSH-UHFFFAOYSA-N
XLogP1.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
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ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
methyl 2-amino-2-benzyl-3-phenylpropanoate
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3-amino-3-benzylheptan-4-one;hydrochloride
CID 174586501
2-amino-2-benzylpentanoic acid
CID 24974249
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
CID 146162567
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-benzylbutanoate?
The IUPAC name of ethyl 2-amino-2-benzylbutanoate (CID 10857051) is ethyl 2-amino-2-benzylbutanoate.
What is the SMILES notation for ethyl 2-amino-2-benzylbutanoate?
The canonical SMILES for ethyl 2-amino-2-benzylbutanoate is CCOC(=O)C(N)(CC)Cc1ccccc1.
What is the InChIKey of ethyl 2-amino-2-benzylbutanoate?
The InChIKey is RBVAGJFLAMZYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-13(14,12(15)16-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10,14H2,1-2H3.
What are the key properties of ethyl 2-amino-2-benzylbutanoate?
ethyl 2-amino-2-benzylbutanoate has a molecular weight of 221.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-benzylbutanoate is sourced from PubChem (CID 10857051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).