tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane

C25H41N3O3S — CID 159716266

IUPACtert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCCC1CCCC(=O)CN1CCN(Cc2ccccc2)CC1.S
InChIInChI=1S/C25H39N3O3.H2S/c1-25(2,3)31-24(30)28-14-8-12-22(28)11-7-13-23(29)20-27-17-15-26(16-18-27)19-21-9-5-4-6-10-21;/h4-6,9-10,22H,7-8,11-20H2,1-3H3;1H2
InChIKeyMZLXJNAIYMQKQS-UHFFFAOYSA-N
MW463.69 g/mol
LogP4.06
Rot. Bonds8

About tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane

tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 159716266) has the molecular formula C25H41N3O3S and a molecular weight of 463.69 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane
PubChem CID159716266
Molecular FormulaC25H41N3O3S
Molecular Weight463.69 g/mol
Exact Mass463.29
IUPAC Nametert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCCC1CCCC(=O)CN1CCN(Cc2ccccc2)CC1.S
InChIInChI=1S/C25H39N3O3.H2S/c1-25(2,3)31-24(30)28-14-8-12-22(28)11-7-13-23(29)20-27-17-15-26(16-18-27)19-21-9-5-4-6-10-21;/h4-6,9-10,22H,7-8,11-20H2,1-3H3;1H2
InChIKeyMZLXJNAIYMQKQS-UHFFFAOYSA-N
XLogP4.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 163245986
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
benzyl (2R)-2-(4-oxoheptyl)pyrrolidine-1-carboxylate
CID 11834092
tert-butyl (2S)-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 122386269
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
CID 164875537
tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
CID 58574825
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane (CID 159716266) is tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCCC1CCCC(=O)CN1CCN(Cc2ccccc2)CC1.S.
What is the InChIKey of tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane?
The InChIKey is MZLXJNAIYMQKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3.H2S/c1-25(2,3)31-24(30)28-14-8-12-22(28)11-7-13-23(29)20-27-17-15-26(16-18-27)19-21-9-5-4-6-10-21;/h4-6,9-10,22H,7-8,11-20H2,1-3H3;1H2.
What are the key properties of tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane?
tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 463.69 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 159716266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).