tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate

C9H14INO3 — CID 156755217

IUPACtert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(I)C1=O
InChIInChI=1S/C9H14INO3/c1-9(2,3)14-8(13)11-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3
InChIKeySCKXGOVZRAXQNU-UHFFFAOYSA-N
MW311.12 g/mol
LogP1.96
Rot. Bonds

About tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate (PubChem CID 156755217) has the molecular formula C9H14INO3 and a molecular weight of 311.12 g/mol. Its IUPAC name is tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
PubChem CID156755217
Molecular FormulaC9H14INO3
Molecular Weight311.12 g/mol
Exact Mass311.00
IUPAC Nametert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(I)C1=O
InChIInChI=1S/C9H14INO3/c1-9(2,3)14-8(13)11-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3
InChIKeySCKXGOVZRAXQNU-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 3-cyclopentyloxy-2-oxopyrrolidine-1-carboxylate
CID 164903673
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl 2-oxo-5-propylazepane-1-carboxylate
CID 25116621
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate
CID 118348145
tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate
CID 73056648
tert-butyl 3-(2-cyclopropyl-2-oxoethyl)-2,4-dioxopiperidine-1-carboxylate
CID 101043281
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate (CID 156755217) is tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(I)C1=O.
What is the InChIKey of tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate?
The InChIKey is SCKXGOVZRAXQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14INO3/c1-9(2,3)14-8(13)11-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate has a molecular weight of 311.12 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 156755217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).