tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

C24H31N3O5S — CID 36913333

IUPACtert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C24H31N3O5S/c1-24(2,3)32-23(29)27-12-6-9-21(27)22(28)25-13-15-26(16-14-25)33(30,31)20-11-10-18-7-4-5-8-19(18)17-20/h4-5,7-8,10-11,17,21H,6,9,12-16H2,1-3H3/t21-/m0/s1
InChIKeyCEZUZJYYTGCSCC-NRFANRHFSA-N
MW473.60 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 36913333) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID36913333
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nametert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C24H31N3O5S/c1-24(2,3)32-23(29)27-12-6-9-21(27)22(28)25-13-15-26(16-14-25)33(30,31)20-11-10-18-7-4-5-8-19(18)17-20/h4-5,7-8,10-11,17,21H,6,9,12-16H2,1-3H3/t21-/m0/s1
InChIKeyCEZUZJYYTGCSCC-NRFANRHFSA-N
XLogP3.07
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 36927029
(1-methylsulfonylpiperidin-2-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 24585778
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl 2-[4-(benzenesulfonamido)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55523801
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 135013488
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-piperidin-2-ylmethanone
CID 119265307
tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate
CID 177394660
[(3R)-1-naphthalen-2-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 124504662
tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 60615861
tert-butyl 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 110414432

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (CID 36913333) is tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is CEZUZJYYTGCSCC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-24(2,3)32-23(29)27-12-6-9-21(27)22(28)25-13-15-26(16-14-25)33(30,31)20-11-10-18-7-4-5-8-19(18)17-20/h4-5,7-8,10-11,17,21H,6,9,12-16H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 36913333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).