tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C20H30N4O5S — CID 69104445

IUPACtert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N4O5S/c1-20(2,3)29-19(26)24-13-7-8-16(24)18(25)21-15-11-9-14(10-12-15)17(23(4)5)22-30(6,27)28/h9-12,16H,7-8,13H2,1-6H3,(H,21,25)
InChIKeyYLPFIMISAUTFJK-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.29
Rot. Bonds4

About tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 69104445) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID69104445
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Nametert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N4O5S/c1-20(2,3)29-19(26)24-13-7-8-16(24)18(25)21-15-11-9-14(10-12-15)17(23(4)5)22-30(6,27)28/h9-12,16H,7-8,13H2,1-6H3,(H,21,25)
InChIKeyYLPFIMISAUTFJK-UHFFFAOYSA-N
XLogP2.29
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S)-1-[(2S)-2-[[4-(aminomethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 177663614
Tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3952743
4-[[1-[2-(Methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide
CID 53652594
4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide
CID 57145882
tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57154844
(2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 67666152
(2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 67666800
tert-butyl N-[(2R)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67766693
4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide
CID 67766825
tert-butyl (2R)-2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69104447
(R)-N-(4-(N,N-dimethyl-N'-(methylsulfonyl)carbamimidoyl)phenyl)pyrrolidine-2-carboxamide HCl salt
CID 69104510
(2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 69104511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 69104445) is tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CN(C)C(=NS(C)(=O)=O)c1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YLPFIMISAUTFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-20(2,3)29-19(26)24-13-7-8-16(24)18(25)21-15-11-9-14(10-12-15)17(23(4)5)22-30(6,27)28/h9-12,16H,7-8,13H2,1-6H3,(H,21,25).
What are the key properties of tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69104445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).