methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate

C20H21F2N3O3 — CID 55698536

IUPACmethyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)NCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C20H21F2N3O3/c1-28-19(26)14-4-5-18(25-6-2-3-7-25)17(10-14)24-20(27)23-12-13-8-15(21)11-16(22)9-13/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,23,24,27)
InChIKeyZVFGKMIJDITADF-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.67
Rot. Bonds5

About methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 55698536) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
PubChem CID55698536
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Namemethyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)NCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C20H21F2N3O3/c1-28-19(26)14-4-5-18(25-6-2-3-7-25)17(10-14)24-20(27)23-12-13-8-15(21)11-16(22)9-13/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,23,24,27)
InChIKeyZVFGKMIJDITADF-UHFFFAOYSA-N
XLogP3.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate with MolForge

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Related Compounds

methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 51115320
methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 95167988
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51118623
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylbenzamide
CID 46348858
3-[[4-(ethoxymethyl)phenyl]methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 48768021
3-[(4-chlorophenyl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818113
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348878
1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 50792297
methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate
CID 71864271

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate (CID 55698536) is methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)NCc2cc(F)cc(F)c2)c1.
What is the InChIKey of methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is ZVFGKMIJDITADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-28-19(26)14-4-5-18(25-6-2-3-7-25)17(10-14)24-20(27)23-12-13-8-15(21)11-16(22)9-13/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,23,24,27).
What are the key properties of methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 389.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55698536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).