(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine

C18H24N2O2 — CID 73055851

IUPAC(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine
SMILESCOC[C@@H]1CCCN1/N=C1/CO[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C18H24N2O2/c1-21-13-16-10-6-12-20(16)19-17-14-22-18(17)11-5-9-15-7-3-2-4-8-15/h2-5,7-9,16,18H,6,10-14H2,1H3/b9-5+,19-17-/t16-,18-/m0/s1
InChIKeyJAMRRULBSXJLRR-ONVVBGKMSA-N
MW300.40 g/mol
LogP2.96
Rot. Bonds6

About (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine

(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine (PubChem CID 73055851) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine.

Molecular Properties

Compound Name(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine
PubChem CID73055851
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine
SMILESCOC[C@@H]1CCCN1/N=C1/CO[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C18H24N2O2/c1-21-13-16-10-6-12-20(16)19-17-14-22-18(17)11-5-9-15-7-3-2-4-8-15/h2-5,7-9,16,18H,6,10-14H2,1H3/b9-5+,19-17-/t16-,18-/m0/s1
InChIKeyJAMRRULBSXJLRR-ONVVBGKMSA-N
XLogP2.96
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylmethanimine
CID 11024637
(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 134880515
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylethanimine
CID 88927756
(E)-2-(3-fluorophenyl)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine
CID 155666015
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanimine
CID 10857334
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
CID 10861994
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-imine
CID 10868593
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 11047331
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11139427
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 11402354
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11831731
(E)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-diphenylbutan-2-imine
CID 13283581

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine?
The IUPAC name of (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine (CID 73055851) is (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine.
What is the SMILES notation for (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine?
The canonical SMILES for (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine is COC[C@@H]1CCCN1/N=C1/CO[C@H]1C/C=C/c1ccccc1.
What is the InChIKey of (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine?
The InChIKey is JAMRRULBSXJLRR-ONVVBGKMSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-21-13-16-10-6-12-20(16)19-17-14-22-18(17)11-5-9-15-7-3-2-4-8-15/h2-5,7-9,16,18H,6,10-14H2,1H3/b9-5+,19-17-/t16-,18-/m0/s1.
What are the key properties of (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine?
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine has a molecular weight of 300.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine is sourced from PubChem (CID 73055851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).