butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate

C11H18N2O3 — CID 70322059

IUPACbutyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate
SMILESCCCCOC(=O)NCC(=O)N1CC=CC1
InChIInChI=1S/C11H18N2O3/c1-2-3-8-16-11(15)12-9-10(14)13-6-4-5-7-13/h4-5H,2-3,6-9H2,1H3,(H,12,15)
InChIKeyQETVGQVOIDWYIE-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.91
Rot. Bonds5

About butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate

butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate (PubChem CID 70322059) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate
PubChem CID70322059
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namebutyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate
SMILESCCCCOC(=O)NCC(=O)N1CC=CC1
InChIInChI=1S/C11H18N2O3/c1-2-3-8-16-11(15)12-9-10(14)13-6-4-5-7-13/h4-5H,2-3,6-9H2,1H3,(H,12,15)
InChIKeyQETVGQVOIDWYIE-UHFFFAOYSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate?
The IUPAC name of butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate (CID 70322059) is butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate?
The canonical SMILES for butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate is CCCCOC(=O)NCC(=O)N1CC=CC1.
What is the InChIKey of butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate?
The InChIKey is QETVGQVOIDWYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-3-8-16-11(15)12-9-10(14)13-6-4-5-7-13/h4-5H,2-3,6-9H2,1H3,(H,12,15).
What are the key properties of butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate?
butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate has a molecular weight of 226.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 70322059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).