tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C23H32ClN3O5 — CID 174743869

IUPACtert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(C(OC(=O)Cl)c3ccccc3)CC2)CC1
InChIInChI=1S/C23H32ClN3O5/c1-23(2,3)32-22(30)27-11-9-17(10-12-27)19(28)25-13-15-26(16-14-25)20(31-21(24)29)18-7-5-4-6-8-18/h4-8,17,20H,9-16H2,1-3H3
InChIKeyXXTLLNDDCFBKNH-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 174743869) has the molecular formula C23H32ClN3O5 and a molecular weight of 465.98 g/mol. Its IUPAC name is tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID174743869
Molecular FormulaC23H32ClN3O5
Molecular Weight465.98 g/mol
Exact Mass465.20
IUPAC Nametert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(C(OC(=O)Cl)c3ccccc3)CC2)CC1
InChIInChI=1S/C23H32ClN3O5/c1-23(2,3)32-22(30)27-11-9-17(10-12-27)19(28)25-13-15-26(16-14-25)20(31-21(24)29)18-7-5-4-6-8-18/h4-8,17,20H,9-16H2,1-3H3
InChIKeyXXTLLNDDCFBKNH-UHFFFAOYSA-N
XLogP3.85
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate
CID 174743867
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
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110610516
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 174743869) is tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(C(OC(=O)Cl)c3ccccc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is XXTLLNDDCFBKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O5/c1-23(2,3)32-22(30)27-11-9-17(10-12-27)19(28)25-13-15-26(16-14-25)20(31-21(24)29)18-7-5-4-6-8-18/h4-8,17,20H,9-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 174743869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).