(2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine

C7H13NO — CID 59062482

IUPAC(2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine
SMILES[3H]OC[C@@H]1C/C(=C\C)CN1
InChIInChI=1S/C7H13NO/c1-2-6-3-7(5-9)8-4-6/h2,7-9H,3-5H2,1H3/b6-2+/t7-/m0/s1/i9T
InChIKeyCDKRFXATEMXGMH-QWVZDQTESA-N
MW129.20 g/mol
LogP0.29
Rot. Bonds2

About (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine

(2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine (PubChem CID 59062482) has the molecular formula C7H13NO and a molecular weight of 129.20 g/mol. Its IUPAC name is (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine
PubChem CID59062482
Molecular FormulaC7H13NO
Molecular Weight129.20 g/mol
Exact Mass129.11
IUPAC Name(2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine
SMILES[3H]OC[C@@H]1C/C(=C\C)CN1
InChIInChI=1S/C7H13NO/c1-2-6-3-7(5-9)8-4-6/h2,7-9H,3-5H2,1H3/b6-2+/t7-/m0/s1/i9T
InChIKeyCDKRFXATEMXGMH-QWVZDQTESA-N
XLogP0.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Methylidenepyrrolidin-2-yl)methanol
CID 22046683
[(2R)-4-methylidenepyrrolidin-2-yl]methanol;hydrochloride
CID 55287071
[(2R)-4-methylidenepyrrolidin-2-yl]methanol
CID 55287072
[(2S)-4-methylidenepyrrolidin-2-yl]methanol
CID 55287073
[(2S)-4-methylidenepyrrolidin-2-yl]methanol;hydrochloride
CID 68410746
(4-Methylidenepyrrolidin-2-yl)methanol;hydrochloride
CID 68410748
1-Pyrrolidin-2-ylprop-1-en-1-ol
CID 89843886
(4Z)-4-ethylidene-2-(methoxymethyl)pyrrolidine
CID 139397543
[(2S)-3-methylidenepyrrolidin-2-yl]methanol
CID 141056128
[(2S)-3-propan-2-ylidenepyrrolidin-2-yl]methanol
CID 153710213
[(2S)-4-prop-1-enylpyrrolidin-2-yl]methanol
CID 153807061
(Z)-3,3-dimethyl-1-[(2S)-pyrrolidin-2-yl]but-1-en-1-ol
CID 155010751

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine?
The IUPAC name of (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine (CID 59062482) is (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine.
What is the SMILES notation for (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine?
The canonical SMILES for (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine is [3H]OC[C@@H]1C/C(=C\C)CN1.
What is the InChIKey of (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine?
The InChIKey is CDKRFXATEMXGMH-QWVZDQTESA-N. The full InChI is InChI=1S/C7H13NO/c1-2-6-3-7(5-9)8-4-6/h2,7-9H,3-5H2,1H3/b6-2+/t7-/m0/s1/i9T.
What are the key properties of (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine?
(2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine has a molecular weight of 129.20 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine is sourced from PubChem (CID 59062482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).