phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

C16H21NO5 — CID 67746736

IUPACphenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCC(C)(C)OC(=O)NCC(=O)CCC(=O)Oc1ccccc1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-11-12(18)9-10-14(19)21-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,17,20)
InChIKeyHDNNBSBXSZEMIC-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.47
Rot. Bonds6

About phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (PubChem CID 67746736) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.

Molecular Properties

Compound Namephenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
PubChem CID67746736
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namephenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCC(C)(C)OC(=O)NCC(=O)CCC(=O)Oc1ccccc1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-11-12(18)9-10-14(19)21-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,17,20)
InChIKeyHDNNBSBXSZEMIC-UHFFFAOYSA-N
XLogP2.47
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.47
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 phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The IUPAC name of phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (CID 67746736) is phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.
What is the SMILES notation for phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The canonical SMILES for phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is CC(C)(C)OC(=O)NCC(=O)CCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The InChIKey is HDNNBSBXSZEMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-11-12(18)9-10-14(19)21-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,17,20).
What are the key properties of phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate has a molecular weight of 307.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is sourced from PubChem (CID 67746736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).