benzyl N-(2-oxohex-4-ynyl)carbamate

C14H15NO3 — CID 165468475

IUPACbenzyl N-(2-oxohex-4-ynyl)carbamate
SMILESCC#CCC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO3/c1-2-3-9-13(16)10-15-14(17)18-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1H3,(H,15,17)
InChIKeyZYDSSMNUIBPDDX-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.90
Rot. Bonds5

About benzyl N-(2-oxohex-4-ynyl)carbamate

benzyl N-(2-oxohex-4-ynyl)carbamate (PubChem CID 165468475) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is benzyl N-(2-oxohex-4-ynyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-oxohex-4-ynyl)carbamate
PubChem CID165468475
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namebenzyl N-(2-oxohex-4-ynyl)carbamate
SMILESCC#CCC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO3/c1-2-3-9-13(16)10-15-14(17)18-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1H3,(H,15,17)
InChIKeyZYDSSMNUIBPDDX-UHFFFAOYSA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-oxopent-3-ynyl)carbamate
CID 90065521
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
CID 165467188
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-(2-oxohept-6-ynyl)carbamate
CID 165468549
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-oxohex-4-ynyl)carbamate?
The IUPAC name of benzyl N-(2-oxohex-4-ynyl)carbamate (CID 165468475) is benzyl N-(2-oxohex-4-ynyl)carbamate.
What is the SMILES notation for benzyl N-(2-oxohex-4-ynyl)carbamate?
The canonical SMILES for benzyl N-(2-oxohex-4-ynyl)carbamate is CC#CCC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-oxohex-4-ynyl)carbamate?
The InChIKey is ZYDSSMNUIBPDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-3-9-13(16)10-15-14(17)18-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1H3,(H,15,17).
What are the key properties of benzyl N-(2-oxohex-4-ynyl)carbamate?
benzyl N-(2-oxohex-4-ynyl)carbamate has a molecular weight of 245.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-oxohex-4-ynyl)carbamate is sourced from PubChem (CID 165468475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).