tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate

C18H27IN4O3 — CID 86664613

IUPACtert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate
SMILESCC(C)n1cc(CC2(N=C=O)CCN(C(=O)OC(C)(C)C)CC2)c(I)n1
InChIInChI=1S/C18H27IN4O3/c1-13(2)23-11-14(15(19)21-23)10-18(20-12-24)6-8-22(9-7-18)16(25)26-17(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyJELONQLAVHGMSL-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate

tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate (PubChem CID 86664613) has the molecular formula C18H27IN4O3 and a molecular weight of 474.34 g/mol. Its IUPAC name is tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate
PubChem CID86664613
Molecular FormulaC18H27IN4O3
Molecular Weight474.34 g/mol
Exact Mass474.11
IUPAC Nametert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate
SMILESCC(C)n1cc(CC2(N=C=O)CCN(C(=O)OC(C)(C)C)CC2)c(I)n1
InChIInChI=1S/C18H27IN4O3/c1-13(2)23-11-14(15(19)21-23)10-18(20-12-24)6-8-22(9-7-18)16(25)26-17(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyJELONQLAVHGMSL-UHFFFAOYSA-N
XLogP3.72
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate (CID 86664613) is tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate is CC(C)n1cc(CC2(N=C=O)CCN(C(=O)OC(C)(C)C)CC2)c(I)n1.
What is the InChIKey of tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate?
The InChIKey is JELONQLAVHGMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IN4O3/c1-13(2)23-11-14(15(19)21-23)10-18(20-12-24)6-8-22(9-7-18)16(25)26-17(3,4)5/h11,13H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate?
tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate has a molecular weight of 474.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylate is sourced from PubChem (CID 86664613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).