(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine

C18H26N2O3 — CID 134875011

IUPAC(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
SMILESCC1(C)OC[C@H]([C@H](/C=N/N2CCCC2)OCc2ccccc2)O1
InChIInChI=1S/C18H26N2O3/c1-18(2)22-14-17(23-18)16(12-19-20-10-6-7-11-20)21-13-15-8-4-3-5-9-15/h3-5,8-9,12,16-17H,6-7,10-11,13-14H2,1-2H3/b19-12+/t16-,17+/m0/s1
InChIKeyPTXCIQWRPHJALE-LJNFXEMMSA-N
MW318.42 g/mol
LogP2.80
Rot. Bonds6

About (E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine

(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine (PubChem CID 134875011) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine.

Molecular Properties

Compound Name(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
PubChem CID134875011
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
SMILESCC1(C)OC[C@H]([C@H](/C=N/N2CCCC2)OCc2ccccc2)O1
InChIInChI=1S/C18H26N2O3/c1-18(2)22-14-17(23-18)16(12-19-20-10-6-7-11-20)21-13-15-8-4-3-5-9-15/h3-5,8-9,12,16-17H,6-7,10-11,13-14H2,1-2H3/b19-12+/t16-,17+/m0/s1
InChIKeyPTXCIQWRPHJALE-LJNFXEMMSA-N
XLogP2.80
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.80
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

(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-pyrrolidin-1-yliminoethanol
CID 10926911
(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
(E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
CID 134874892
(E,2R)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanimine
CID 134874952
N-methyl-N-[(E)-2-(phenylmethoxymethoxy)heptylideneamino]methanamine
CID 134877011
(1S,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-pyrrolidin-1-yliminoethanol
CID 134923261
1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
CID 134924671
(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,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,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine?
The IUPAC name of (E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine (CID 134875011) is (E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine.
What is the SMILES notation for (E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine?
The canonical SMILES for (E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine is CC1(C)OC[C@H]([C@H](/C=N/N2CCCC2)OCc2ccccc2)O1.
What is the InChIKey of (E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine?
The InChIKey is PTXCIQWRPHJALE-LJNFXEMMSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2)22-14-17(23-18)16(12-19-20-10-6-7-11-20)21-13-15-8-4-3-5-9-15/h3-5,8-9,12,16-17H,6-7,10-11,13-14H2,1-2H3/b19-12+/t16-,17+/m0/s1.
What are the key properties of (E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine?
(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine has a molecular weight of 318.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine is sourced from PubChem (CID 134875011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).