(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H21NO5 — CID 9043385

IUPAC(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(=O)c1ccc(OC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO5/c1-11(18)12-5-7-13(8-6-12)21-14(19)9-10-17-15(20)22-16(2,3)4/h5-8H,9-10H2,1-4H3,(H,17,20)
InChIKeyIZKHYYPAKFTCQD-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.71
Rot. Bonds5

About (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 9043385) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID9043385
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(=O)c1ccc(OC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO5/c1-11(18)12-5-7-13(8-6-12)21-14(19)9-10-17-15(20)22-16(2,3)4/h5-8H,9-10H2,1-4H3,(H,17,20)
InChIKeyIZKHYYPAKFTCQD-UHFFFAOYSA-N
XLogP2.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 9043385) is (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(=O)c1ccc(OC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IZKHYYPAKFTCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(18)12-5-7-13(8-6-12)21-14(19)9-10-17-15(20)22-16(2,3)4/h5-8H,9-10H2,1-4H3,(H,17,20).
What are the key properties of (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 307.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 9043385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).