(2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine

C12H19NO — CID 131245338

IUPAC(2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine
SMILESC=C(/C=C\C)C1O[C@]1(C)[C@@H]1CCCN1
InChIInChI=1S/C12H19NO/c1-4-6-9(2)11-12(3,14-11)10-7-5-8-13-10/h4,6,10-11,13H,2,5,7-8H2,1,3H3/b6-4-/t10-,11?,12+/m0/s1
InChIKeyAWOOOTHJKBELOB-DJJNGZBUSA-N
MW193.29 g/mol
LogP2.03
Rot. Bonds3

About (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine

(2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine (PubChem CID 131245338) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine
PubChem CID131245338
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine
SMILESC=C(/C=C\C)C1O[C@]1(C)[C@@H]1CCCN1
InChIInChI=1S/C12H19NO/c1-4-6-9(2)11-12(3,14-11)10-7-5-8-13-10/h4,6,10-11,13H,2,5,7-8H2,1,3H3/b6-4-/t10-,11?,12+/m0/s1
InChIKeyAWOOOTHJKBELOB-DJJNGZBUSA-N
XLogP2.03
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine?
The IUPAC name of (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine (CID 131245338) is (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine?
The canonical SMILES for (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine is C=C(/C=C\C)C1O[C@]1(C)[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine?
The InChIKey is AWOOOTHJKBELOB-DJJNGZBUSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-6-9(2)11-12(3,14-11)10-7-5-8-13-10/h4,6,10-11,13H,2,5,7-8H2,1,3H3/b6-4-/t10-,11?,12+/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine?
(2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine has a molecular weight of 193.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxiran-2-yl]pyrrolidine is sourced from PubChem (CID 131245338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).