tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate

C11H18IN3O2 — CID 142722129

IUPACtert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NI=CN1
InChIInChI=1S/C11H18IN3O2/c1-11(2,3)17-10(16)15-6-4-5-8(15)9-13-7-12-14-9/h7-8H,4-6H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyQQNSLJULOPRVJF-QMMMGPOBSA-N
MW351.19 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate (PubChem CID 142722129) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate
PubChem CID142722129
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Nametert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NI=CN1
InChIInChI=1S/C11H18IN3O2/c1-11(2,3)17-10(16)15-6-4-5-8(15)9-13-7-12-14-9/h7-8H,4-6H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyQQNSLJULOPRVJF-QMMMGPOBSA-N
XLogP2.03
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate (CID 142722129) is tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NI=CN1.
What is the InChIKey of tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is QQNSLJULOPRVJF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18IN3O2/c1-11(2,3)17-10(16)15-6-4-5-8(15)9-13-7-12-14-9/h7-8H,4-6H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 351.19 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1λ3-ioda-2,4-diazacyclopenta-2,5-dien-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142722129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).