benzyl N-(2,3-dioxopropyl)carbamate

C11H11NO4 — CID 105477006

IUPACbenzyl N-(2,3-dioxopropyl)carbamate
SMILESO=CC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO4/c13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,12,15)
InChIKeyPLFHQLABXYTQDB-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.68
Rot. Bonds5

About benzyl N-(2,3-dioxopropyl)carbamate

benzyl N-(2,3-dioxopropyl)carbamate (PubChem CID 105477006) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is benzyl N-(2,3-dioxopropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2,3-dioxopropyl)carbamate
PubChem CID105477006
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namebenzyl N-(2,3-dioxopropyl)carbamate
SMILESO=CC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO4/c13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,12,15)
InChIKeyPLFHQLABXYTQDB-UHFFFAOYSA-N
XLogP0.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid
CID 139920935
4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 71426268
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,3-dioxopropyl)carbamate?
The IUPAC name of benzyl N-(2,3-dioxopropyl)carbamate (CID 105477006) is benzyl N-(2,3-dioxopropyl)carbamate.
What is the SMILES notation for benzyl N-(2,3-dioxopropyl)carbamate?
The canonical SMILES for benzyl N-(2,3-dioxopropyl)carbamate is O=CC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2,3-dioxopropyl)carbamate?
The InChIKey is PLFHQLABXYTQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,12,15).
What are the key properties of benzyl N-(2,3-dioxopropyl)carbamate?
benzyl N-(2,3-dioxopropyl)carbamate has a molecular weight of 221.21 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,3-dioxopropyl)carbamate is sourced from PubChem (CID 105477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).