(E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile

C11H18N2O — CID 13464672

IUPAC(E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile
SMILESC/C=C/C(C#N)N1CCC[C@H]1COC
InChIInChI=1S/C11H18N2O/c1-3-5-10(8-12)13-7-4-6-11(13)9-14-2/h3,5,10-11H,4,6-7,9H2,1-2H3/b5-3+/t10?,11-/m0/s1
InChIKeyXLCGQDUHVNUSEQ-BJNYBMDKSA-N
MW194.28 g/mol
LogP1.57
Rot. Bonds4

About (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile

(E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile (PubChem CID 13464672) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile.

Molecular Properties

Compound Name(E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile
PubChem CID13464672
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile
SMILESC/C=C/C(C#N)N1CCC[C@H]1COC
InChIInChI=1S/C11H18N2O/c1-3-5-10(8-12)13-7-4-6-11(13)9-14-2/h3,5,10-11H,4,6-7,9H2,1-2H3/b5-3+/t10?,11-/m0/s1
InChIKeyXLCGQDUHVNUSEQ-BJNYBMDKSA-N
XLogP1.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile 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

(2S)-2-[(2S)-2-(methoxymethyl)piperidin-1-yl]propanoic acid
CID 129359564
2-(methoxymethyl)pyrrolidine-1-carbothialdehyde
CID 74397654
(2R)-1-ethyl-2-(methoxymethyl)pyrrolidine
CID 59678139
(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylacetic acid
CID 11172721
(E)-N,N'-bis[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentane-1,5-diimine
CID 10892701
(2S)-1-(cyclopropylmethyl)-2-(methoxymethyl)pyrrolidine
CID 142484052
(2S,5S)-2-ethenyl-5-(methoxymethyl)-1-methylpyrrolidine
CID 174066669
2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile
CID 115312740
(2R)-1-(2,2-difluoroethyl)-2-(methoxymethyl)pyrrolidine;propane
CID 145338634
(2R)-2-(methoxymethyl)-1-(methylsulfanylmethyl)pyrrolidine
CID 134386635
2-(methoxymethyl)-1-(oxetan-3-yl)pyrrolidine
CID 147106850
(2R)-1-(1,3-diphenylprop-2-ynyl)-2-(methoxymethyl)piperidine
CID 25150487

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile?
The IUPAC name of (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile (CID 13464672) is (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile.
What is the SMILES notation for (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile?
The canonical SMILES for (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile is C/C=C/C(C#N)N1CCC[C@H]1COC.
What is the InChIKey of (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile?
The InChIKey is XLCGQDUHVNUSEQ-BJNYBMDKSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-5-10(8-12)13-7-4-6-11(13)9-14-2/h3,5,10-11H,4,6-7,9H2,1-2H3/b5-3+/t10?,11-/m0/s1.
What are the key properties of (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile?
(E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile has a molecular weight of 194.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enenitrile is sourced from PubChem (CID 13464672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).