tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate

C12H20IN3O4 — CID 170000269

IUPACtert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate
SMILESCn1ccc(C(CCOI)N(O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20IN3O4/c1-12(2,3)20-11(17)16(18)10(6-8-19-13)9-5-7-15(4)14-9/h5,7,10,18H,6,8H2,1-4H3
InChIKeyBBBXROBGZUGLJN-UHFFFAOYSA-N
MW397.21 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate

tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate (PubChem CID 170000269) has the molecular formula C12H20IN3O4 and a molecular weight of 397.21 g/mol. Its IUPAC name is tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate
PubChem CID170000269
Molecular FormulaC12H20IN3O4
Molecular Weight397.21 g/mol
Exact Mass397.05
IUPAC Nametert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate
SMILESCn1ccc(C(CCOI)N(O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20IN3O4/c1-12(2,3)20-11(17)16(18)10(6-8-19-13)9-5-7-15(4)14-9/h5,7,10,18H,6,8H2,1-4H3
InChIKeyBBBXROBGZUGLJN-UHFFFAOYSA-N
XLogP2.84
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate (CID 170000269) is tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate is Cn1ccc(C(CCOI)N(O)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate?
The InChIKey is BBBXROBGZUGLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O4/c1-12(2,3)20-11(17)16(18)10(6-8-19-13)9-5-7-15(4)14-9/h5,7,10,18H,6,8H2,1-4H3.
What are the key properties of tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate?
tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate has a molecular weight of 397.21 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate is sourced from PubChem (CID 170000269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).