4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate

C30H45Br2FN6O4 — CID 161272934

IUPAC4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cc(Br)ccn2)CCN1C(=O)OC(C)(C)C.C[C@H]1CNCCN1C(=O)OC(C)(C)C.Fc1cc(Br)ccn1
InChIInChI=1S/C15H22BrN3O2.C10H20N2O2.C5H3BrFN/c1-11-10-18(13-9-12(16)5-6-17-13)7-8-19(11)14(20)21-15(2,3)4;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;6-4-1-2-8-5(7)3-4/h5-6,9,11H,7-8,10H2,1-4H3;8,11H,5-7H2,1-4H3;1-3H/t11-;8-;/m00./s1
InChIKeyVEBHLZLNFMGPKC-IMSUZSGZSA-N
MW732.53 g/mol
LogP6.49
Rot. Bonds1

About 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate

4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate (PubChem CID 161272934) has the molecular formula C30H45Br2FN6O4 and a molecular weight of 732.53 g/mol. Its IUPAC name is 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate
PubChem CID161272934
Molecular FormulaC30H45Br2FN6O4
Molecular Weight732.53 g/mol
Exact Mass730.19
IUPAC Name4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cc(Br)ccn2)CCN1C(=O)OC(C)(C)C.C[C@H]1CNCCN1C(=O)OC(C)(C)C.Fc1cc(Br)ccn1
InChIInChI=1S/C15H22BrN3O2.C10H20N2O2.C5H3BrFN/c1-11-10-18(13-9-12(16)5-6-17-13)7-8-19(11)14(20)21-15(2,3)4;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;6-4-1-2-8-5(7)3-4/h5-6,9,11H,7-8,10H2,1-4H3;8,11H,5-7H2,1-4H3;1-3H/t11-;8-;/m00./s1
InChIKeyVEBHLZLNFMGPKC-IMSUZSGZSA-N
XLogP6.49
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.53
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate?
The IUPAC name of 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate (CID 161272934) is 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2cc(Br)ccn2)CCN1C(=O)OC(C)(C)C.C[C@H]1CNCCN1C(=O)OC(C)(C)C.Fc1cc(Br)ccn1.
What is the InChIKey of 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate?
The InChIKey is VEBHLZLNFMGPKC-IMSUZSGZSA-N. The full InChI is InChI=1S/C15H22BrN3O2.C10H20N2O2.C5H3BrFN/c1-11-10-18(13-9-12(16)5-6-17-13)7-8-19(11)14(20)21-15(2,3)4;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;6-4-1-2-8-5(7)3-4/h5-6,9,11H,7-8,10H2,1-4H3;8,11H,5-7H2,1-4H3;1-3H/t11-;8-;/m00./s1.
What are the key properties of 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate?
4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate has a molecular weight of 732.53 g/mol, XLogP of 6.49, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 161272934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).