benzyl N-(2-oxopent-3-ynyl)carbamate

C13H13NO3 — CID 90065521

IUPACbenzyl N-(2-oxopent-3-ynyl)carbamate
SMILESCC#CC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO3/c1-2-6-12(15)9-14-13(16)17-10-11-7-4-3-5-8-11/h3-5,7-8H,9-10H2,1H3,(H,14,16)
InChIKeyIYWKMXWWJVNYAP-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.51
Rot. Bonds4

About benzyl N-(2-oxopent-3-ynyl)carbamate

benzyl N-(2-oxopent-3-ynyl)carbamate (PubChem CID 90065521) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is benzyl N-(2-oxopent-3-ynyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-oxopent-3-ynyl)carbamate
PubChem CID90065521
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namebenzyl N-(2-oxopent-3-ynyl)carbamate
SMILESCC#CC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO3/c1-2-6-12(15)9-14-13(16)17-10-11-7-4-3-5-8-11/h3-5,7-8H,9-10H2,1H3,(H,14,16)
InChIKeyIYWKMXWWJVNYAP-UHFFFAOYSA-N
XLogP1.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-oxohex-4-ynyl)carbamate
CID 165468475
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006
benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
CID 165467188
cyanomethyl 2-(phenylmethoxycarbonylamino)acetate
CID 17936
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-oxopent-3-ynyl)carbamate?
The IUPAC name of benzyl N-(2-oxopent-3-ynyl)carbamate (CID 90065521) is benzyl N-(2-oxopent-3-ynyl)carbamate.
What is the SMILES notation for benzyl N-(2-oxopent-3-ynyl)carbamate?
The canonical SMILES for benzyl N-(2-oxopent-3-ynyl)carbamate is CC#CC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-oxopent-3-ynyl)carbamate?
The InChIKey is IYWKMXWWJVNYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-6-12(15)9-14-13(16)17-10-11-7-4-3-5-8-11/h3-5,7-8H,9-10H2,1H3,(H,14,16).
What are the key properties of benzyl N-(2-oxopent-3-ynyl)carbamate?
benzyl N-(2-oxopent-3-ynyl)carbamate has a molecular weight of 231.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-oxopent-3-ynyl)carbamate is sourced from PubChem (CID 90065521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).