tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate

C24H36Cl2N4O3 — CID 90990666

IUPACtert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)C)C[C@H]1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H36Cl2N4O3/c1-23(2,3)29-13-14-30(22(32)33-24(4,5)6)20(16-29)21(31)28-11-9-27(10-12-28)17-7-8-18(25)19(26)15-17/h7-8,15,20H,9-14,16H2,1-6H3/t20-/m0/s1
InChIKeyXOGPRIODKRDGPF-FQEVSTJZSA-N
MW499.48 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate

tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 90990666) has the molecular formula C24H36Cl2N4O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
PubChem CID90990666
Molecular FormulaC24H36Cl2N4O3
Molecular Weight499.48 g/mol
Exact Mass498.22
IUPAC Nametert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)C)C[C@H]1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H36Cl2N4O3/c1-23(2,3)29-13-14-30(22(32)33-24(4,5)6)20(16-29)21(31)28-11-9-27(10-12-28)17-7-8-18(25)19(26)15-17/h7-8,15,20H,9-14,16H2,1-6H3/t20-/m0/s1
InChIKeyXOGPRIODKRDGPF-FQEVSTJZSA-N
XLogP4.36
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-cyclopropyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 59846115
tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 143492015
tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 135013488
tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate
CID 143491979
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
CID 59568356
(2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid
CID 69105361
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(4R)-3-methyl-1,3-thiazolidin-4-yl]methanone
CID 72857510
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate (CID 90990666) is tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C)(C)C)C[C@H]1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is XOGPRIODKRDGPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H36Cl2N4O3/c1-23(2,3)29-13-14-30(22(32)33-24(4,5)6)20(16-29)21(31)28-11-9-27(10-12-28)17-7-8-18(25)19(26)15-17/h7-8,15,20H,9-14,16H2,1-6H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate?
tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 499.48 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 90990666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).