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

C13H15F2N3O2 — CID 170345787

IUPACmethyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCOC(=O)NNC1=NC(c2cc(F)c(C)c(F)c2)CC1
InChIInChI=1S/C13H15F2N3O2/c1-7-9(14)5-8(6-10(7)15)11-3-4-12(16-11)17-18-13(19)20-2/h5-6,11H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySJDVPTOGFPLDNZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.37
Rot. Bonds1

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

methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (PubChem CID 170345787) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
PubChem CID170345787
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCOC(=O)NNC1=NC(c2cc(F)c(C)c(F)c2)CC1
InChIInChI=1S/C13H15F2N3O2/c1-7-9(14)5-8(6-10(7)15)11-3-4-12(16-11)17-18-13(19)20-2/h5-6,11H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySJDVPTOGFPLDNZ-UHFFFAOYSA-N
XLogP2.37
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[[2-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
CID 170345747
methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
CID 170345700
ethane;methyl N-[[2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
CID 170592963
methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
CID 170345670
ethyl N-[[2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
CID 172552685
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole;methyl N-(4-bromophenyl)carbamate;methyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159111372
4-(3,5-difluoro-4-methylphenyl)cyclohexan-1-ol
CID 70950795
ethyl 2-[2-(3,5-difluoro-4-methylphenyl)cyclopropyl]acetate
CID 58566598
2-(2,6-difluoro-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine;ethane;methyl carbamate;molecular hydrogen
CID 170593067
3-methylbutyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
CID 10204974
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
CID 161455344

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The IUPAC name of methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (CID 170345787) is methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.
What is the SMILES notation for methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The canonical SMILES for methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is COC(=O)NNC1=NC(c2cc(F)c(C)c(F)c2)CC1.
What is the InChIKey of methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The InChIKey is SJDVPTOGFPLDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c1-7-9(14)5-8(6-10(7)15)11-3-4-12(16-11)17-18-13(19)20-2/h5-6,11H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate has a molecular weight of 283.28 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is sourced from PubChem (CID 170345787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).