tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate

C22H33N3O3 — CID 110610516

IUPACtert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
SMILESCN1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1c1ccccc1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)24-12-10-18(11-13-24)20(26)25-15-14-23(4)19(16-25)17-8-6-5-7-9-17/h5-9,18-19H,10-16H2,1-4H3
InChIKeyMRQLDMDLJVYXSJ-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate

tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate (PubChem CID 110610516) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
PubChem CID110610516
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
SMILESCN1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1c1ccccc1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)24-12-10-18(11-13-24)20(26)25-15-14-23(4)19(16-25)17-8-6-5-7-9-17/h5-9,18-19H,10-16H2,1-4H3
InChIKeyMRQLDMDLJVYXSJ-UHFFFAOYSA-N
XLogP3.15
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 30665594
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-(2-phenylpiperidin-1-yl)piperidine-1-carboxylate
CID 10759909
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
methyl 4-methyl-3-phenylpiperazine-1-carboxylate
CID 110602881
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 174743869
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate (CID 110610516) is tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate is CN1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1c1ccccc1.
What is the InChIKey of tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is MRQLDMDLJVYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)24-12-10-18(11-13-24)20(26)25-15-14-23(4)19(16-25)17-8-6-5-7-9-17/h5-9,18-19H,10-16H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate?
tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 110610516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).