tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate

C22H30ClN3O4 — CID 31367642

IUPACtert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)CC1
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(29)26-10-8-16(9-11-26)19(27)24-12-14-25(15-13-24)20(28)17-6-4-5-7-18(17)23/h4-7,16H,8-15H2,1-3H3
InChIKeyWYMXAJZBAKQUON-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 31367642) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID31367642
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Nametert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)CC1
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(29)26-10-8-16(9-11-26)19(27)24-12-14-25(15-13-24)20(28)17-6-4-5-7-18(17)23/h4-7,16H,8-15H2,1-3H3
InChIKeyWYMXAJZBAKQUON-UHFFFAOYSA-N
XLogP3.27
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 17223445
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110610516
tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 174743869
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
[1-(2-chlorobenzoyl)piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 17223304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate (CID 31367642) is tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is WYMXAJZBAKQUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(29)26-10-8-16(9-11-26)19(27)24-12-14-25(15-13-24)20(28)17-6-4-5-7-18(17)23/h4-7,16H,8-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 435.95 g/mol, XLogP of 3.27, 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-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 31367642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).