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

C20H30N2O4 — CID 14335015

IUPAC(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
SMILESCOC[C@@H]1CCCN1/N=C1\COC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-20(2)25-14-18(21-22-11-7-10-17(22)13-23-3)19(26-20)15-24-12-16-8-5-4-6-9-16/h4-6,8-9,17,19H,7,10-15H2,1-3H3/b21-18+/t17-,19-/m0/s1
InChIKeyBRKGTCGRROXIJV-HVXVUQNSSA-N
MW362.47 g/mol
LogP2.82
Rot. Bonds7

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

(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine (PubChem CID 14335015) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine.

Molecular Properties

Compound Name(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
PubChem CID14335015
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
SMILESCOC[C@@H]1CCCN1/N=C1\COC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-20(2)25-14-18(21-22-11-7-10-17(22)13-23-3)19(26-20)15-24-12-16-8-5-4-6-9-16/h4-6,8-9,17,19H,7,10-15H2,1-3H3/b21-18+/t17-,19-/m0/s1
InChIKeyBRKGTCGRROXIJV-HVXVUQNSSA-N
XLogP2.82
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 134837827
(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
(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
(E)-N-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanimine
CID 11066207
(E,4R,6R)-4-benzyl-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4,6-tetramethyl-1,3-dioxan-5-imine
CID 11152617
(E,4S,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
CID 11165220

Frequently Asked Questions

What is the IUPAC name of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine?
The IUPAC name of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine (CID 14335015) is (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine.
What is the SMILES notation for (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine?
The canonical SMILES for (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine is COC[C@@H]1CCCN1/N=C1\COC(C)(C)O[C@H]1COCc1ccccc1.
What is the InChIKey of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine?
The InChIKey is BRKGTCGRROXIJV-HVXVUQNSSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2)25-14-18(21-22-11-7-10-17(22)13-23-3)19(26-20)15-24-12-16-8-5-4-6-9-16/h4-6,8-9,17,19H,7,10-15H2,1-3H3/b21-18+/t17-,19-/m0/s1.
What are the key properties of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine?
(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine has a molecular weight of 362.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine is sourced from PubChem (CID 14335015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).