ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate

C13H16FN3O2 — CID 172552685

IUPACethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCCOC(=O)NNC1=NC(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FN3O2/c1-2-19-13(18)17-16-12-8-7-11(15-12)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyUBNJWQGOCPMDKJ-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.31
Rot. Bonds2

About ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate

ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (PubChem CID 172552685) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
PubChem CID172552685
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Nameethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCCOC(=O)NNC1=NC(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FN3O2/c1-2-19-13(18)17-16-12-8-7-11(15-12)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyUBNJWQGOCPMDKJ-UHFFFAOYSA-N
XLogP2.31
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The IUPAC name of ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (CID 172552685) is ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.
What is the SMILES notation for ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The canonical SMILES for ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is CCOC(=O)NNC1=NC(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The InChIKey is UBNJWQGOCPMDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-2-19-13(18)17-16-12-8-7-11(15-12)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate has a molecular weight of 265.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is sourced from PubChem (CID 172552685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).