tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate

C24H37ClN4O3 — CID 59846085

IUPACtert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2C)C1
InChIInChI=1S/C24H37ClN4O3/c1-17(2)26-10-13-29(23(31)32-24(4,5)6)21(16-26)22(30)28-12-11-27(15-18(28)3)20-9-7-8-19(25)14-20/h7-9,14,17-18,21H,10-13,15-16H2,1-6H3/t18?,21-/m1/s1
InChIKeyDJZORKUCPSCVCC-BDPMCISCSA-N
MW465.04 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate

tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 59846085) has the molecular formula C24H37ClN4O3 and a molecular weight of 465.04 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate
PubChem CID59846085
Molecular FormulaC24H37ClN4O3
Molecular Weight465.04 g/mol
Exact Mass464.26
IUPAC Nametert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2C)C1
InChIInChI=1S/C24H37ClN4O3/c1-17(2)26-10-13-29(23(31)32-24(4,5)6)21(16-26)22(30)28-12-11-27(15-18(28)3)20-9-7-8-19(25)14-20/h7-9,14,17-18,21H,10-13,15-16H2,1-6H3/t18?,21-/m1/s1
InChIKeyDJZORKUCPSCVCC-BDPMCISCSA-N
XLogP3.71
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.04
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (2R)-2-methyl-4-(2-oxo-1H-pyridin-4-yl)piperazine-1-carboxylate
CID 69105535
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl (2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carboxylate
CID 69099189
tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 90990666
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate (CID 59846085) is tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2C)C1.
What is the InChIKey of tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is DJZORKUCPSCVCC-BDPMCISCSA-N. The full InChI is InChI=1S/C24H37ClN4O3/c1-17(2)26-10-13-29(23(31)32-24(4,5)6)21(16-26)22(30)28-12-11-27(15-18(28)3)20-9-7-8-19(25)14-20/h7-9,14,17-18,21H,10-13,15-16H2,1-6H3/t18?,21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate?
tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 465.04 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 59846085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).