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

C12H13F2N3O2 — CID 170345670

IUPACmethyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCOC(=O)NNC1=NC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C12H13F2N3O2/c1-19-12(18)17-16-11-5-4-10(15-11)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyNLOOWOLCMGBXPB-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.06
Rot. Bonds1

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

methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (PubChem CID 170345670) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
PubChem CID170345670
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Namemethyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCOC(=O)NNC1=NC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C12H13F2N3O2/c1-19-12(18)17-16-11-5-4-10(15-11)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyNLOOWOLCMGBXPB-UHFFFAOYSA-N
XLogP2.06
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.06
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 methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The IUPAC name of methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (CID 170345670) is methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.
What is the SMILES notation for methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The canonical SMILES for methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is COC(=O)NNC1=NC(c2ccc(F)cc2F)CC1.
What is the InChIKey of methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The InChIKey is NLOOWOLCMGBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-19-12(18)17-16-11-5-4-10(15-11)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate has a molecular weight of 269.25 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is sourced from PubChem (CID 170345670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).