tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate

C19H26INO2 — CID 101472529

IUPACtert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26INO2/c1-18(2,3)23-17(22)21-11-15(20)7-16(21)19-8-12-4-13(9-19)6-14(5-12)10-19/h7,11-14H,4-6,8-10H2,1-3H3
InChIKeyXGHWRLPVYZDOPQ-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.34
Rot. Bonds1

About tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate

tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate (PubChem CID 101472529) has the molecular formula C19H26INO2 and a molecular weight of 427.33 g/mol. Its IUPAC name is tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate
PubChem CID101472529
Molecular FormulaC19H26INO2
Molecular Weight427.33 g/mol
Exact Mass427.10
IUPAC Nametert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26INO2/c1-18(2,3)23-17(22)21-11-15(20)7-16(21)19-8-12-4-13(9-19)6-14(5-12)10-19/h7,11-14H,4-6,8-10H2,1-3H3
InChIKeyXGHWRLPVYZDOPQ-UHFFFAOYSA-N
XLogP5.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate
CID 135002568
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
ditert-butyl 4-chloropyrrole-1,2-dicarboxylate
CID 133063086
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
tert-butyl 3-iodo-5,7-dihydrofuro[3,4-f]indole-1-carboxylate
CID 176913514
tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate
CID 86703626
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 130665668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate (CID 101472529) is tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cc(I)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate?
The InChIKey is XGHWRLPVYZDOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26INO2/c1-18(2,3)23-17(22)21-11-15(20)7-16(21)19-8-12-4-13(9-19)6-14(5-12)10-19/h7,11-14H,4-6,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate?
tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate has a molecular weight of 427.33 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate is sourced from PubChem (CID 101472529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).