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

C17H24N2O3 — CID 10979629

IUPAC(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine
SMILESCOC[C@H]1CCCN1/N=C1\CO[C@H](c2ccccc2)O[C@@H]1C
InChIInChI=1S/C17H24N2O3/c1-13-16(18-19-10-6-9-15(19)11-20-2)12-21-17(22-13)14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3/b18-16+/t13-,15-,17+/m1/s1
InChIKeyYVRVTRMNXCLHMA-YXUIKAMXSA-N
MW304.39 g/mol
LogP2.59
Rot. Bonds4

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

(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine (PubChem CID 10979629) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine.

Molecular Properties

Compound Name(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine
PubChem CID10979629
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine
SMILESCOC[C@H]1CCCN1/N=C1\CO[C@H](c2ccccc2)O[C@@H]1C
InChIInChI=1S/C17H24N2O3/c1-13-16(18-19-10-6-9-15(19)11-20-2)12-21-17(22-13)14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3/b18-16+/t13-,15-,17+/m1/s1
InChIKeyYVRVTRMNXCLHMA-YXUIKAMXSA-N
XLogP2.59
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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]-4-methyl-2-phenyl-1,3-dioxan-5-imine?
The IUPAC name of (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine (CID 10979629) is (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine.
What is the SMILES notation for (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine?
The canonical SMILES for (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine is COC[C@H]1CCCN1/N=C1\CO[C@H](c2ccccc2)O[C@@H]1C.
What is the InChIKey of (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine?
The InChIKey is YVRVTRMNXCLHMA-YXUIKAMXSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13-16(18-19-10-6-9-15(19)11-20-2)12-21-17(22-13)14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3/b18-16+/t13-,15-,17+/m1/s1.
What are the key properties of (E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine?
(E,2S,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-1,3-dioxan-5-imine has a molecular weight of 304.39 g/mol, XLogP of 2.59, 4 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]-4-methyl-2-phenyl-1,3-dioxan-5-imine is sourced from PubChem (CID 10979629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).