butyl (2R)-2-acetamido-2-phenylacetate

C14H19NO3 — CID 11096964

IUPACbutyl (2R)-2-acetamido-2-phenylacetate
SMILESCCCCOC(=O)[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-4-10-18-14(17)13(15-11(2)16)12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKeyORJBDJPBRQWGKW-CYBMUJFWSA-N
MW249.31 g/mol
LogP2.21
Rot. Bonds6

About butyl (2R)-2-acetamido-2-phenylacetate

butyl (2R)-2-acetamido-2-phenylacetate (PubChem CID 11096964) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is butyl (2R)-2-acetamido-2-phenylacetate.

Molecular Properties

Compound Namebutyl (2R)-2-acetamido-2-phenylacetate
PubChem CID11096964
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebutyl (2R)-2-acetamido-2-phenylacetate
SMILESCCCCOC(=O)[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-4-10-18-14(17)13(15-11(2)16)12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKeyORJBDJPBRQWGKW-CYBMUJFWSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
butyl N-(1-phenylethyl)carbamate
CID 571821
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
ethyl (2S)-2-acetamido-2-(4-hydroxyphenyl)acetate
CID 93477748
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-acetamido-2-phenylacetate?
The IUPAC name of butyl (2R)-2-acetamido-2-phenylacetate (CID 11096964) is butyl (2R)-2-acetamido-2-phenylacetate.
What is the SMILES notation for butyl (2R)-2-acetamido-2-phenylacetate?
The canonical SMILES for butyl (2R)-2-acetamido-2-phenylacetate is CCCCOC(=O)[C@H](NC(C)=O)c1ccccc1.
What is the InChIKey of butyl (2R)-2-acetamido-2-phenylacetate?
The InChIKey is ORJBDJPBRQWGKW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-10-18-14(17)13(15-11(2)16)12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3,(H,15,16)/t13-/m1/s1.
What are the key properties of butyl (2R)-2-acetamido-2-phenylacetate?
butyl (2R)-2-acetamido-2-phenylacetate has a molecular weight of 249.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-acetamido-2-phenylacetate is sourced from PubChem (CID 11096964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).