tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate

C23H34N4O5S — CID 51960282

IUPACtert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N4O5S/c1-23(2,3)32-22(29)27-15-9-12-19(27)21(28)24-17-10-8-11-18(16-17)33(30,31)25-20-13-6-5-7-14-26(20)4/h8,10-11,16,19H,5-7,9,12-15H2,1-4H3,(H,24,28)/t19-/m1/s1
InChIKeyXFCOATICOXORSD-LJQANCHMSA-N
MW478.62 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 51960282) has the molecular formula C23H34N4O5S and a molecular weight of 478.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID51960282
Molecular FormulaC23H34N4O5S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Nametert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N4O5S/c1-23(2,3)32-22(29)27-15-9-12-19(27)21(28)24-17-10-8-11-18(16-17)33(30,31)25-20-13-6-5-7-14-26(20)4/h8,10-11,16,19H,5-7,9,12-15H2,1-4H3,(H,24,28)/t19-/m1/s1
InChIKeyXFCOATICOXORSD-LJQANCHMSA-N
XLogP3.62
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
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N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 51960282) is tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate is CN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XFCOATICOXORSD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H34N4O5S/c1-23(2,3)32-22(29)27-15-9-12-19(27)21(28)24-17-10-8-11-18(16-17)33(30,31)25-20-13-6-5-7-14-26(20)4/h8,10-11,16,19H,5-7,9,12-15H2,1-4H3,(H,24,28)/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 51960282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).