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

C14H19F2N3O2 — CID 170592963

IUPACethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCC.COC(=O)NNC1=NC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C12H13F2N3O2.C2H6/c1-19-12(18)17-16-11-5-4-10(15-11)7-2-3-8(13)9(14)6-7;1-2/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18);1-2H3
InChIKeyCXSLAGHXPLNNBX-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.09
Rot. Bonds1

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

ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (PubChem CID 170592963) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
PubChem CID170592963
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Nameethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCC.COC(=O)NNC1=NC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C12H13F2N3O2.C2H6/c1-19-12(18)17-16-11-5-4-10(15-11)7-2-3-8(13)9(14)6-7;1-2/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18);1-2H3
InChIKeyCXSLAGHXPLNNBX-UHFFFAOYSA-N
XLogP3.09
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.09
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 ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The IUPAC name of ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (CID 170592963) is ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.
What is the SMILES notation for ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The canonical SMILES for ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is CC.COC(=O)NNC1=NC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The InChIKey is CXSLAGHXPLNNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2.C2H6/c1-19-12(18)17-16-11-5-4-10(15-11)7-2-3-8(13)9(14)6-7;1-2/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18);1-2H3.
What are the key properties of ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate has a molecular weight of 299.32 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is sourced from PubChem (CID 170592963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).