(1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol

C23H36N2O2 — CID 134880371

IUPAC(1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol
SMILESC=CC(C)(C)[C@@H](O)/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C23H36N2O2/c1-7-22(4,5)21(26)20(18-14-11-10-12-15-18)24-25-17-13-16-19(25)23(8-2,9-3)27-6/h7,10-12,14-15,19,21,26H,1,8-9,13,16-17H2,2-6H3/b24-20+/t19-,21-/m0/s1
InChIKeyCHMDWLVYPMOHPT-RSPPISFZSA-N
MW372.55 g/mol
LogP4.63
Rot. Bonds9

About (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol

(1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol (PubChem CID 134880371) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol.

Molecular Properties

Compound Name(1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol
PubChem CID134880371
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name(1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol
SMILESC=CC(C)(C)[C@@H](O)/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C23H36N2O2/c1-7-22(4,5)21(26)20(18-14-11-10-12-15-18)24-25-17-13-16-19(25)23(8-2,9-3)27-6/h7,10-12,14-15,19,21,26H,1,8-9,13,16-17H2,2-6H3/b24-20+/t19-,21-/m0/s1
InChIKeyCHMDWLVYPMOHPT-RSPPISFZSA-N
XLogP4.63
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
CID 10861994
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 11047331
(1E,2R,3S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylpent-4-en-2-ol
CID 15256157
(Z,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxetan-3-imine
CID 73057857
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenylbutan-1-imine
CID 134866380
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine
CID 134880451
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
CID 134880452
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine
CID 134880725
(1E,2R,3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylpent-4-en-2-ol
CID 134930585
(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
CID 134930758
(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
CID 134931812

Frequently Asked Questions

What is the IUPAC name of (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol?
The IUPAC name of (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol (CID 134880371) is (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol.
What is the SMILES notation for (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol?
The canonical SMILES for (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol is C=CC(C)(C)[C@@H](O)/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1.
What is the InChIKey of (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol?
The InChIKey is CHMDWLVYPMOHPT-RSPPISFZSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-7-22(4,5)21(26)20(18-14-11-10-12-15-18)24-25-17-13-16-19(25)23(8-2,9-3)27-6/h7,10-12,14-15,19,21,26H,1,8-9,13,16-17H2,2-6H3/b24-20+/t19-,21-/m0/s1.
What are the key properties of (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol?
(1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol has a molecular weight of 372.55 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol is sourced from PubChem (CID 134880371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).