tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate

C18H26BrN3O4 — CID 59432845

IUPACtert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrN3O4/c1-6-12-11-21(9-10-22(12)17(24)26-18(2,3)4)14-8-7-13(16(23)25-5)20-15(14)19/h7-8,12H,6,9-11H2,1-5H3/t12-/m0/s1
InChIKeyQBKNIQQQTOJBRC-LBPRGKRZSA-N
MW428.33 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate

tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate (PubChem CID 59432845) has the molecular formula C18H26BrN3O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate
PubChem CID59432845
Molecular FormulaC18H26BrN3O4
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC Nametert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrN3O4/c1-6-12-11-21(9-10-22(12)17(24)26-18(2,3)4)14-8-7-13(16(23)25-5)20-15(14)19/h7-8,12H,6,9-11H2,1-5H3/t12-/m0/s1
InChIKeyQBKNIQQQTOJBRC-LBPRGKRZSA-N
XLogP3.47
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate (CID 59432845) is tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate?
The InChIKey is QBKNIQQQTOJBRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26BrN3O4/c1-6-12-11-21(9-10-22(12)17(24)26-18(2,3)4)14-8-7-13(16(23)25-5)20-15(14)19/h7-8,12H,6,9-11H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate has a molecular weight of 428.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 59432845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).