(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine

C19H26N2O3 — CID 10496670

IUPAC(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine
SMILESC=CC[C@H]1O[C@@H](c2ccccc2)OC/C1=N\N1CCC[C@@H]1COC
InChIInChI=1S/C19H26N2O3/c1-3-8-18-17(20-21-12-7-11-16(21)13-22-2)14-23-19(24-18)15-9-5-4-6-10-15/h3-6,9-10,16,18-19H,1,7-8,11-14H2,2H3/b20-17+/t16-,18-,19+/m1/s1
InChIKeyBGCJMOQCTLDFRO-UIKDZAAUSA-N
MW330.43 g/mol
LogP3.14
Rot. Bonds6

About (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine

(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine (PubChem CID 10496670) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine.

Molecular Properties

Compound Name(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine
PubChem CID10496670
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine
SMILESC=CC[C@H]1O[C@@H](c2ccccc2)OC/C1=N\N1CCC[C@@H]1COC
InChIInChI=1S/C19H26N2O3/c1-3-8-18-17(20-21-12-7-11-16(21)13-22-2)14-23-19(24-18)15-9-5-4-6-10-15/h3-6,9-10,16,18-19H,1,7-8,11-14H2,2H3/b20-17+/t16-,18-,19+/m1/s1
InChIKeyBGCJMOQCTLDFRO-UIKDZAAUSA-N
XLogP3.14
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 134880515
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 11047331
(Z,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
CID 16202285
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxybutan-1-imine
CID 24905695
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylmethoxybutan-1-imine
CID 25068073
(E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine
CID 134874669
(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
CID 134875011
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine
CID 134880451
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine
CID 134880725
(4R,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
CID 134970846
(E,2R)-N-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-phenylmethoxypent-4-en-1-imine
CID 10914513
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776

Frequently Asked Questions

What is the IUPAC name of (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine?
The IUPAC name of (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine (CID 10496670) is (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine.
What is the SMILES notation for (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine?
The canonical SMILES for (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine is C=CC[C@H]1O[C@@H](c2ccccc2)OC/C1=N\N1CCC[C@@H]1COC.
What is the InChIKey of (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine?
The InChIKey is BGCJMOQCTLDFRO-UIKDZAAUSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-8-18-17(20-21-12-7-11-16(21)13-22-2)14-23-19(24-18)15-9-5-4-6-10-15/h3-6,9-10,16,18-19H,1,7-8,11-14H2,2H3/b20-17+/t16-,18-,19+/m1/s1.
What are the key properties of (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine?
(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine has a molecular weight of 330.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-imine is sourced from PubChem (CID 10496670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).