(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine

C18H26N2O2 — CID 15207823

IUPAC(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine
SMILESCOC[C@@H]1CCCN1/N=C1\OCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H26N2O2/c1-21-14-17-10-5-11-20(17)19-18-16(9-6-12-22-18)13-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3/b19-18-/t16-,17-/m0/s1
InChIKeySHXVEOGJCLJUCI-BQLSZWSRSA-N
MW302.42 g/mol
LogP3.08
Rot. Bonds5

About (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine

(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine (PubChem CID 15207823) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine.

Molecular Properties

Compound Name(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine
PubChem CID15207823
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine
SMILESCOC[C@@H]1CCCN1/N=C1\OCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H26N2O2/c1-21-14-17-10-5-11-20(17)19-18-16(9-6-12-22-18)13-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3/b19-18-/t16-,17-/m0/s1
InChIKeySHXVEOGJCLJUCI-BQLSZWSRSA-N
XLogP3.08
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.08
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

(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylmethanimine
CID 11024637
(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 134880515
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylethanimine
CID 88927756
(E)-2-(3-fluorophenyl)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine
CID 155666015
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanimine
CID 10857334
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
CID 10861994
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-imine
CID 10868593
(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one
CID 11012950
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 11047331
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11139427
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 11402354
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11831731

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine?
The IUPAC name of (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine (CID 15207823) is (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine.
What is the SMILES notation for (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine?
The canonical SMILES for (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine is COC[C@@H]1CCCN1/N=C1\OCCC[C@H]1Cc1ccccc1.
What is the InChIKey of (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine?
The InChIKey is SHXVEOGJCLJUCI-BQLSZWSRSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-21-14-17-10-5-11-20(17)19-18-16(9-6-12-22-18)13-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3/b19-18-/t16-,17-/m0/s1.
What are the key properties of (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine?
(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine has a molecular weight of 302.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxan-2-imine is sourced from PubChem (CID 15207823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).