tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C18H26BrFN4O2 — CID 111730899

IUPACtert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCc1ccc(Br)c(F)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26BrFN4O2/c1-18(2,3)26-17(25)23-13-7-8-24(11-13)16(21-4)22-10-12-5-6-14(19)15(20)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyTYWKVTVHZGAGPR-UHFFFAOYSA-N
MW429.33 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730899) has the molecular formula C18H26BrFN4O2 and a molecular weight of 429.33 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730899
Molecular FormulaC18H26BrFN4O2
Molecular Weight429.33 g/mol
Exact Mass428.12
IUPAC Nametert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCc1ccc(Br)c(F)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26BrFN4O2/c1-18(2,3)26-17(25)23-13-7-8-24(11-13)16(21-4)22-10-12-5-6-14(19)15(20)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyTYWKVTVHZGAGPR-UHFFFAOYSA-N
XLogP3.26
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N'-methyl-N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729803
tert-butyl N-[1-[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730084
tert-butyl N-[1-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111994495
tert-butyl N-[1-[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730045
tert-butyl N-[1-[N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730602
tert-butyl N-[1-[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730044
tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729807
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729319
tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994140
tert-butyl N-[1-[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730899) is tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(\NCc1ccc(Br)c(F)c1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is TYWKVTVHZGAGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFN4O2/c1-18(2,3)26-17(25)23-13-7-8-24(11-13)16(21-4)22-10-12-5-6-14(19)15(20)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,22)(H,23,25).
What are the key properties of tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 429.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).