(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine

C18H28N2O2 — CID 11358622

IUPAC(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine
SMILESCC[C@H](/C=N/N1CCC[C@H]1COC)COCc1ccccc1
InChIInChI=1S/C18H28N2O2/c1-3-16(13-22-14-17-8-5-4-6-9-17)12-19-20-11-7-10-18(20)15-21-2/h4-6,8-9,12,16,18H,3,7,10-11,13-15H2,1-2H3/b19-12+/t16-,18+/m1/s1
InChIKeyKURMOSGVARKFOU-YMTWKCNESA-N
MW304.43 g/mol
LogP3.33
Rot. Bonds9

About (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine

(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine (PubChem CID 11358622) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine.

Molecular Properties

Compound Name(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine
PubChem CID11358622
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine
SMILESCC[C@H](/C=N/N1CCC[C@H]1COC)COCc1ccccc1
InChIInChI=1S/C18H28N2O2/c1-3-16(13-22-14-17-8-5-4-6-9-17)12-19-20-11-7-10-18(20)15-21-2/h4-6,8-9,12,16,18H,3,7,10-11,13-15H2,1-2H3/b19-12+/t16-,18+/m1/s1
InChIKeyKURMOSGVARKFOU-YMTWKCNESA-N
XLogP3.33
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolidine, 1-nitroso-2-[(phenylmethoxy)methyl]-, (2S)-
CID 10421017
(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 134880515
(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-amine
CID 11009092
(2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine
CID 58778459
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanimine
CID 10857334
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 11047331
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 11402354
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 13329770
(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
CID 14641138
(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

Frequently Asked Questions

What is the IUPAC name of (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine?
The IUPAC name of (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine (CID 11358622) is (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine.
What is the SMILES notation for (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine?
The canonical SMILES for (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine is CC[C@H](/C=N/N1CCC[C@H]1COC)COCc1ccccc1.
What is the InChIKey of (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine?
The InChIKey is KURMOSGVARKFOU-YMTWKCNESA-N. The full InChI is InChI=1S/C18H28N2O2/c1-3-16(13-22-14-17-8-5-4-6-9-17)12-19-20-11-7-10-18(20)15-21-2/h4-6,8-9,12,16,18H,3,7,10-11,13-15H2,1-2H3/b19-12+/t16-,18+/m1/s1.
What are the key properties of (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine?
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine has a molecular weight of 304.43 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine is sourced from PubChem (CID 11358622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).