tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate

C21H30ClN3O3 — CID 84557684

IUPACtert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H30ClN3O3/c1-21(2,3)28-20(27)25-9-5-6-16(15-25)19(26)24-12-10-23(11-13-24)18-8-4-7-17(22)14-18/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3
InChIKeyTVCOMOVBAUDYCZ-UHFFFAOYSA-N
MW407.94 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 84557684) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID84557684
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Nametert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H30ClN3O3/c1-21(2,3)28-20(27)25-9-5-6-16(15-25)19(26)24-12-10-23(11-13-24)18-8-4-7-17(22)14-18/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3
InChIKeyTVCOMOVBAUDYCZ-UHFFFAOYSA-N
XLogP3.64
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 59568263
tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate
CID 142698791
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7029150
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
1-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]ethanone
CID 90513796
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 55634686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate (CID 84557684) is tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is TVCOMOVBAUDYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-21(2,3)28-20(27)25-9-5-6-16(15-25)19(26)24-12-10-23(11-13-24)18-8-4-7-17(22)14-18/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 407.94 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 84557684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).