tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate

C16H25N3O4S — CID 113268866

IUPACtert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C16H25N3O4S/c1-16(2,3)23-15(20)19-8-7-13(11-19)18-10-12-5-4-6-14(9-12)24(17,21)22/h4-6,9,13,18H,7-8,10-11H2,1-3H3,(H2,17,21,22)
InChIKeyJNMBNOVRSRBVEJ-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.43
Rot. Bonds4

About tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 113268866) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
PubChem CID113268866
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C16H25N3O4S/c1-16(2,3)23-15(20)19-8-7-13(11-19)18-10-12-5-4-6-14(9-12)24(17,21)22/h4-6,9,13,18H,7-8,10-11H2,1-3H3,(H2,17,21,22)
InChIKeyJNMBNOVRSRBVEJ-UHFFFAOYSA-N
XLogP1.43
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl N-[1-[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730084
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
3-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]benzenesulfonamide
CID 62982169
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
CID 113361531
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate (CID 113268866) is tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2cccc(S(N)(=O)=O)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is JNMBNOVRSRBVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-16(2,3)23-15(20)19-8-7-13(11-19)18-10-12-5-4-6-14(9-12)24(17,21)22/h4-6,9,13,18H,7-8,10-11H2,1-3H3,(H2,17,21,22).
What are the key properties of tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 113268866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).