tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate

C21H33ClN2O4S — CID 20774742

IUPACtert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCCCCNS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H33ClN2O4S/c1-21(2,3)28-20(25)24-15-7-9-19(24)8-5-4-6-14-23-29(26,27)16-17-10-12-18(22)13-11-17/h10-13,19,23H,4-9,14-16H2,1-3H3/t19-/m0/s1
InChIKeyUVLQPOBKUODKJV-IBGZPJMESA-N
MW445.03 g/mol
LogP4.72
Rot. Bonds9

About tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate (PubChem CID 20774742) has the molecular formula C21H33ClN2O4S and a molecular weight of 445.03 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate
PubChem CID20774742
Molecular FormulaC21H33ClN2O4S
Molecular Weight445.03 g/mol
Exact Mass444.18
IUPAC Nametert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCCCCNS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H33ClN2O4S/c1-21(2,3)28-20(25)24-15-7-9-19(24)8-5-4-6-14-23-29(26,27)16-17-10-12-18(22)13-11-17/h10-13,19,23H,4-9,14-16H2,1-3H3/t19-/m0/s1
InChIKeyUVLQPOBKUODKJV-IBGZPJMESA-N
XLogP4.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543
tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate
CID 57190721
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173536
tert-butyl (2S)-2-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173532
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
CID 162403053
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate (CID 20774742) is tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CCCCCNS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate?
The InChIKey is UVLQPOBKUODKJV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33ClN2O4S/c1-21(2,3)28-20(25)24-15-7-9-19(24)8-5-4-6-14-23-29(26,27)16-17-10-12-18(22)13-11-17/h10-13,19,23H,4-9,14-16H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate has a molecular weight of 445.03 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 20774742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).