(3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate

C16H23NO3 — CID 110670885

IUPAC(3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate
SMILESCCc1cccc(OC(=O)CNC(=O)CC(C)(C)C)c1
InChIInChI=1S/C16H23NO3/c1-5-12-7-6-8-13(9-12)20-15(19)11-17-14(18)10-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyUTVRXWNYVAFKOB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.71
Rot. Bonds5

About (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate

(3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate (PubChem CID 110670885) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate.

Molecular Properties

Compound Name(3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate
PubChem CID110670885
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate
SMILESCCc1cccc(OC(=O)CNC(=O)CC(C)(C)C)c1
InChIInChI=1S/C16H23NO3/c1-5-12-7-6-8-13(9-12)20-15(19)11-17-14(18)10-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyUTVRXWNYVAFKOB-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-ethylphenyl) 2-[[2-(4-fluorophenyl)acetyl]amino]acetate
CID 110670877
(3-ethylphenyl) 2-(furan-2-carbonylamino)acetate
CID 110670866
N-[2-[[3-(2-methoxyethoxy)phenyl]methylamino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 86829840
(3-ethylphenyl) 3-methylbutanoate
CID 91711230
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
2-(3-ethylphenoxy)ethyl 2-[(2-phenoxyacetyl)amino]acetate
CID 55303914
(3-ethylphenyl) nonanoate
CID 91711448
(3-ethylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate
CID 110670896
(3-ethylphenyl) 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 110670911
(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
CID 110670400
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 111423701
3-[[2-(3-ethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 115427019

Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate?
The IUPAC name of (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate (CID 110670885) is (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate.
What is the SMILES notation for (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate?
The canonical SMILES for (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate is CCc1cccc(OC(=O)CNC(=O)CC(C)(C)C)c1.
What is the InChIKey of (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate?
The InChIKey is UTVRXWNYVAFKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-12-7-6-8-13(9-12)20-15(19)11-17-14(18)10-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,18).
What are the key properties of (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate?
(3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate has a molecular weight of 277.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate is sourced from PubChem (CID 110670885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).