(2S)-1,4-ditert-butyl-2-isocyanopyrrolidine

C13H24N2 — CID 176621460

IUPAC(2S)-1,4-ditert-butyl-2-isocyanopyrrolidine
SMILES[C-]#[N+][C@H]1CC(C(C)(C)C)CN1C(C)(C)C
InChIInChI=1S/C13H24N2/c1-12(2,3)10-8-11(14-7)15(9-10)13(4,5)6/h10-11H,8-9H2,1-6H3/t10?,11-/m1/s1
InChIKeyTXJBMHMOENFHIP-RRKGBCIJSA-N
MW208.35 g/mol
LogP3.40
Rot. Bonds

About (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine

(2S)-1,4-ditert-butyl-2-isocyanopyrrolidine (PubChem CID 176621460) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine.

Molecular Properties

Compound Name(2S)-1,4-ditert-butyl-2-isocyanopyrrolidine
PubChem CID176621460
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name(2S)-1,4-ditert-butyl-2-isocyanopyrrolidine
SMILES[C-]#[N+][C@H]1CC(C(C)(C)C)CN1C(C)(C)C
InChIInChI=1S/C13H24N2/c1-12(2,3)10-8-11(14-7)15(9-10)13(4,5)6/h10-11H,8-9H2,1-6H3/t10?,11-/m1/s1
InChIKeyTXJBMHMOENFHIP-RRKGBCIJSA-N
XLogP3.40
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1,4-ditert-butyl-2-isocyanopyrrolidine
CID 176621665
1,3,5-tritert-butylpiperidine
CID 118013533
1,2-ditert-butyl-4-fluoropyrrolidine
CID 58185605
1-tert-butyl-2-methylaziridine
CID 15557486
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
2-tert-butyl-5-[(4-tert-butylcyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841596
3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
CID 126576784
1-tert-butyl-2,4-dimethylpyrrolidine
CID 72522507
(2S,6S)-1,4-ditert-butyl-2,6-dimethylpiperidine
CID 164846076
1,3-ditert-butylpiperidine;methane
CID 157116364
(1S,4S)-2-tert-butyl-2-aza-5-azanidabicyclo[2.2.1]heptane;2-methylpropane;uranium(2+)
CID 59783453
1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine
CID 159337585

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine?
The IUPAC name of (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine (CID 176621460) is (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine.
What is the SMILES notation for (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine?
The canonical SMILES for (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine is [C-]#[N+][C@H]1CC(C(C)(C)C)CN1C(C)(C)C.
What is the InChIKey of (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine?
The InChIKey is TXJBMHMOENFHIP-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H24N2/c1-12(2,3)10-8-11(14-7)15(9-10)13(4,5)6/h10-11H,8-9H2,1-6H3/t10?,11-/m1/s1.
What are the key properties of (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine?
(2S)-1,4-ditert-butyl-2-isocyanopyrrolidine has a molecular weight of 208.35 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-ditert-butyl-2-isocyanopyrrolidine is sourced from PubChem (CID 176621460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).