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

C20H28N2O3 — CID 11035342

IUPAC(Z,2R,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-RMJPWIHCSA-N
MW344.46 g/mol
LogP3.53
Rot. Bonds6

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

(Z,2R,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine (PubChem CID 11035342) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (Z,2R,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(Z,2R,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine
PubChem CID11035342
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(Z,2R,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-RMJPWIHCSA-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

(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 (Z,2R,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 (Z,2R,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine (CID 11035342) is (Z,2R,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 (Z,2R,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 (Z,2R,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 (Z,2R,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-RMJPWIHCSA-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 (Z,2R,4R,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-imine?
(Z,2R,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 (Z,2R,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 11035342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).