tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate

C17H26IN3O4 — CID 53252484

IUPACtert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOCCOc1ccc(I)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26IN3O4/c1-17(2,3)25-16(22)21-9-7-20(8-10-21)15-13(24-12-11-23-4)5-6-14(18)19-15/h5-6H,7-12H2,1-4H3
InChIKeyFHGZFBQVWLOIKF-UHFFFAOYSA-N
MW463.32 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 53252484) has the molecular formula C17H26IN3O4 and a molecular weight of 463.32 g/mol. Its IUPAC name is tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID53252484
Molecular FormulaC17H26IN3O4
Molecular Weight463.32 g/mol
Exact Mass463.10
IUPAC Nametert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOCCOc1ccc(I)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26IN3O4/c1-17(2,3)25-16(22)21-9-7-20(8-10-21)15-13(24-12-11-23-4)5-6-14(18)19-15/h5-6H,7-12H2,1-4H3
InChIKeyFHGZFBQVWLOIKF-UHFFFAOYSA-N
XLogP2.77
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[3-(4-methoxyphenoxy)pyrazin-2-yl]piperazine-1-carboxylate
CID 58247494
tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 130454633
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 134582851
CID 167500510
CID 167500510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate (CID 53252484) is tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate is COCCOc1ccc(I)nc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FHGZFBQVWLOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26IN3O4/c1-17(2,3)25-16(22)21-9-7-20(8-10-21)15-13(24-12-11-23-4)5-6-14(18)19-15/h5-6H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 463.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 53252484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).