ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate

C21H29BrClFN2O4 — CID 176590771

IUPACditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate
SMILESC[C@@H]1[C@@H](c2cc(Cl)cc(Br)c2F)N(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29BrClFN2O4/c1-12-17(14-10-13(23)11-15(22)16(14)24)26(19(28)30-21(5,6)7)9-8-25(12)18(27)29-20(2,3)4/h10-12,17H,8-9H2,1-7H3/t12-,17+/m1/s1
InChIKeyPBKUSILLDUGPJC-PXAZEXFGSA-N
MW507.83 g/mol
LogP6.16
Rot. Bonds1

About ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate

ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate (PubChem CID 176590771) has the molecular formula C21H29BrClFN2O4 and a molecular weight of 507.83 g/mol. Its IUPAC name is ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate
PubChem CID176590771
Molecular FormulaC21H29BrClFN2O4
Molecular Weight507.83 g/mol
Exact Mass506.10
IUPAC Nameditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate
SMILESC[C@@H]1[C@@H](c2cc(Cl)cc(Br)c2F)N(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29BrClFN2O4/c1-12-17(14-10-13(23)11-15(22)16(14)24)26(19(28)30-21(5,6)7)9-8-25(12)18(27)29-20(2,3)4/h10-12,17H,8-9H2,1-7H3/t12-,17+/m1/s1
InChIKeyPBKUSILLDUGPJC-PXAZEXFGSA-N
XLogP6.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.83
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5-bromo-3-chloro-2-fluorophenyl)methyl]carbamate
CID 68283623
4-Bromo-2-(4-BOC-piperazinomethyl)-1-fluorobenzene
CID 70699689
Tert-butyl 4-(3-bromo-5-fluorobenzyl)piperazine-1-carboxylate
CID 91759014
Tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 146296935
tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169115371
tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169115561
tert-butyl (2R,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169752016
Tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate
CID 172722055
Butyl 3-(3-bromo-5-chloro-2-fluorophenyl)piperazine-1-carboxylate
CID 176127154
tert-butyl (2S,3S)-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
CID 176127197
tert-butyl (3R,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
CID 176127252
Tert-butyl 2-(3-bromo-5-chlorophenyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 176127361

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate (CID 176590771) is ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate is C[C@@H]1[C@@H](c2cc(Cl)cc(Br)c2F)N(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate?
The InChIKey is PBKUSILLDUGPJC-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H29BrClFN2O4/c1-12-17(14-10-13(23)11-15(22)16(14)24)26(19(28)30-21(5,6)7)9-8-25(12)18(27)29-20(2,3)4/h10-12,17H,8-9H2,1-7H3/t12-,17+/m1/s1.
What are the key properties of ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate?
ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate has a molecular weight of 507.83 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,3R)-2-(3-bromo-5-chloro-2-fluorophenyl)-3-methylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 176590771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).