benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate

C19H19NO4 — CID 15339251

IUPACbenzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate
SMILESCC(=O)C(=O)C(C)N(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-14(18(22)15(2)21)20(17-11-7-4-8-12-17)19(23)24-13-16-9-5-3-6-10-16/h3-12,14H,13H2,1-2H3
InChIKeyGRAQZZJDOHXCJF-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.38
Rot. Bonds6

About benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate

benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate (PubChem CID 15339251) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate.

Molecular Properties

Compound Namebenzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate
PubChem CID15339251
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebenzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate
SMILESCC(=O)C(=O)C(C)N(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-14(18(22)15(2)21)20(17-11-7-4-8-12-17)19(23)24-13-16-9-5-3-6-10-16/h3-12,14H,13H2,1-2H3
InChIKeyGRAQZZJDOHXCJF-UHFFFAOYSA-N
XLogP3.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dioxopentan-2-yl)-N-phenylacetamide
CID 15339252
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
CID 57250956
benzyl N-[1-(2,4-dimethylfuran-3-yl)ethyl]-N-phenylcarbamate
CID 15339249
benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 54159732
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
2-(N-(2-phenylacetyl)anilino)propanamide
CID 67696116
benzyl N-amino-N-phenylcarbamate
CID 54267520
benzyl N,N-dimethylcarbamate
CID 12963450
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
benzyl N-acetyl-N-aminocarbamate
CID 67604274

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate?
The IUPAC name of benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate (CID 15339251) is benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate.
What is the SMILES notation for benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate?
The canonical SMILES for benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate is CC(=O)C(=O)C(C)N(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate?
The InChIKey is GRAQZZJDOHXCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-14(18(22)15(2)21)20(17-11-7-4-8-12-17)19(23)24-13-16-9-5-3-6-10-16/h3-12,14H,13H2,1-2H3.
What are the key properties of benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate?
benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate has a molecular weight of 325.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate is sourced from PubChem (CID 15339251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).