tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate

C17H25N3O5S — CID 123621538

IUPACtert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H25N3O5S/c1-17(2,3)25-16(22)20-9-5-7-13(20)11-19-15(21)12-6-4-8-14(10-12)26(18,23)24/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,19,21)(H2,18,23,24)
InChIKeyDGXUOVSHRGBXNP-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.46
Rot. Bonds4

About tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 123621538) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID123621538
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Nametert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H25N3O5S/c1-17(2,3)25-16(22)20-9-5-7-13(20)11-19-15(21)12-6-4-8-14(10-12)26(18,23)24/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,19,21)(H2,18,23,24)
InChIKeyDGXUOVSHRGBXNP-UHFFFAOYSA-N
XLogP1.46
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172674
tert-butyl (2R)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172673
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910
3-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 54885699
tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
CID 52506801
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
CID 95271489
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate (CID 123621538) is tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DGXUOVSHRGBXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-17(2,3)25-16(22)20-9-5-7-13(20)11-19-15(21)12-6-4-8-14(10-12)26(18,23)24/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,19,21)(H2,18,23,24).
What are the key properties of tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123621538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).