tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate

C16H19NO3 — CID 58498102

IUPACtert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate
SMILES[C-]#[N+]c1cccc(CC(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H19NO3/c1-16(2,3)20-15(19)9-8-14(18)11-12-6-5-7-13(10-12)17-4/h5-7,10H,8-9,11H2,1-3H3
InChIKeyZZMHRLJWZIKYBO-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate

tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate (PubChem CID 58498102) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate
PubChem CID58498102
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate
SMILES[C-]#[N+]c1cccc(CC(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H19NO3/c1-16(2,3)20-15(19)9-8-14(18)11-12-6-5-7-13(10-12)17-4/h5-7,10H,8-9,11H2,1-3H3
InChIKeyZZMHRLJWZIKYBO-UHFFFAOYSA-N
XLogP3.47
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
tert-butyl 5-naphthalen-2-yl-4-oxopentanoate
CID 58498117
tert-butyl 4-oxo-5-pyridin-3-ylpentanoate
CID 58498103
tert-butyl 5-naphthalen-1-yl-4-oxopentanoate
CID 159291703
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
CID 68505553
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
tert-butyl (3R)-3-[(2S)-3-(3-isocyanophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176774891
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
CID 59029479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate?
The IUPAC name of tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate (CID 58498102) is tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate.
What is the SMILES notation for tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate?
The canonical SMILES for tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate is [C-]#[N+]c1cccc(CC(=O)CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate?
The InChIKey is ZZMHRLJWZIKYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2,3)20-15(19)9-8-14(18)11-12-6-5-7-13(10-12)17-4/h5-7,10H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate?
tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate has a molecular weight of 273.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate is sourced from PubChem (CID 58498102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).