(E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine

C20H28N2O3 — CID 11024393

IUPAC(E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine
SMILESC=CC[C@H]1O[C@@H](c2ccccc2)O[C@H](C)/C1=N\N1CCC[C@@H]1COC
InChIInChI=1S/C20H28N2O3/c1-4-9-18-19(21-22-13-8-12-17(22)14-23-3)15(2)24-20(25-18)16-10-6-5-7-11-16/h4-7,10-11,15,17-18,20H,1,8-9,12-14H2,2-3H3/b21-19+/t15-,17-,18-,20+/m1/s1
InChIKeyAHXIOVVLTDPTQY-NUZFLCLASA-N
MW344.46 g/mol
LogP3.53
Rot. Bonds6

About (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine

(E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine (PubChem CID 11024393) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine.

Molecular Properties

Compound Name(E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine
PubChem CID11024393
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine
SMILESC=CC[C@H]1O[C@@H](c2ccccc2)O[C@H](C)/C1=N\N1CCC[C@@H]1COC
InChIInChI=1S/C20H28N2O3/c1-4-9-18-19(21-22-13-8-12-17(22)14-23-3)15(2)24-20(25-18)16-10-6-5-7-11-16/h4-7,10-11,15,17-18,20H,1,8-9,12-14H2,2-3H3/b21-19+/t15-,17-,18-,20+/m1/s1
InChIKeyAHXIOVVLTDPTQY-NUZFLCLASA-N
XLogP3.53
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.53
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

N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-1,3-dioxan-5-imine
CID 10589584
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3H-2-benzofuran-1-imine
CID 123830481
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-imine
CID 11009150
(Z,3R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyloxan-2-imine
CID 10922226
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776
4-tert-butyl-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]cyclohexan-1-imine
CID 101088592
(E)-1-cyclopenta-2,4-dien-1-yl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylmethanimine
CID 177467304
(4S,5S)-4,5-bis(methoxymethyl)-2-phenyl-1,3-dioxolane
CID 14265871
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-ylcyclohexan-1-imine
CID 173367055
2-(methoxymethyl)-N-phenylpyrrolidin-1-amine
CID 91183641
(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
CID 177438827

Frequently Asked Questions

What is the IUPAC name of (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine?
The IUPAC name of (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine (CID 11024393) is (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine.
What is the SMILES notation for (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine?
The canonical SMILES for (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine is C=CC[C@H]1O[C@@H](c2ccccc2)O[C@H](C)/C1=N\N1CCC[C@@H]1COC.
What is the InChIKey of (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine?
The InChIKey is AHXIOVVLTDPTQY-NUZFLCLASA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-9-18-19(21-22-13-8-12-17(22)14-23-3)15(2)24-20(25-18)16-10-6-5-7-11-16/h4-7,10-11,15,17-18,20H,1,8-9,12-14H2,2-3H3/b21-19+/t15-,17-,18-,20+/m1/s1.
What are the key properties of (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine?
(E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine has a molecular weight of 344.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine is sourced from PubChem (CID 11024393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).