benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate

C17H19NO5 — CID 11034461

IUPACbenzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate
SMILESCCCCCC1=C(NC(=O)OCc2ccccc2)C(=O)OC1=O
InChIInChI=1S/C17H19NO5/c1-2-3-5-10-13-14(16(20)23-15(13)19)18-17(21)22-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,18,21)
InChIKeyMNDJYYJIVPTGCK-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.83
Rot. Bonds7

About benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate

benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate (PubChem CID 11034461) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate
PubChem CID11034461
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namebenzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate
SMILESCCCCCC1=C(NC(=O)OCc2ccccc2)C(=O)OC1=O
InChIInChI=1S/C17H19NO5/c1-2-3-5-10-13-14(16(20)23-15(13)19)18-17(21)22-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,18,21)
InChIKeyMNDJYYJIVPTGCK-UHFFFAOYSA-N
XLogP2.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate?
The IUPAC name of benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate (CID 11034461) is benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate.
What is the SMILES notation for benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate?
The canonical SMILES for benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate is CCCCCC1=C(NC(=O)OCc2ccccc2)C(=O)OC1=O.
What is the InChIKey of benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate?
The InChIKey is MNDJYYJIVPTGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-2-3-5-10-13-14(16(20)23-15(13)19)18-17(21)22-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,18,21).
What are the key properties of benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate?
benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate has a molecular weight of 317.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,5-dioxo-4-pentylfuran-3-yl)carbamate is sourced from PubChem (CID 11034461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).