(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol

C24H38N2O2 — CID 10861994

IUPAC(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
SMILESC=C[C@H](CCC)[C@@H](O)/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C24H38N2O2/c1-6-14-19(7-2)23(27)22(20-15-11-10-12-16-20)25-26-18-13-17-21(26)24(8-3,9-4)28-5/h7,10-12,15-16,19,21,23,27H,2,6,8-9,13-14,17-18H2,1,3-5H3/b25-22+/t19-,21+,23-/m1/s1
InChIKeyDNZPYQCRFSXQNV-AAIFRYLISA-N
MW386.58 g/mol
LogP5.02
Rot. Bonds11

About (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol

(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol (PubChem CID 10861994) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol.

Molecular Properties

Compound Name(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
PubChem CID10861994
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
SMILESC=C[C@H](CCC)[C@@H](O)/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C24H38N2O2/c1-6-14-19(7-2)23(27)22(20-15-11-10-12-16-20)25-26-18-13-17-21(26)24(8-3,9-4)28-5/h7,10-12,15-16,19,21,23,27H,2,6,8-9,13-14,17-18H2,1,3-5H3/b25-22+/t19-,21+,23-/m1/s1
InChIKeyDNZPYQCRFSXQNV-AAIFRYLISA-N
XLogP5.02
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.02
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
(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)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(E)-3-phenylprop-2-enyl]oxetan-3-imine
CID 73055851
(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
(1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol
CID 134880371
(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

Frequently Asked Questions

What is the IUPAC name of (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol?
The IUPAC name of (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol (CID 10861994) is (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol.
What is the SMILES notation for (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol?
The canonical SMILES for (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol is C=C[C@H](CCC)[C@@H](O)/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1.
What is the InChIKey of (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol?
The InChIKey is DNZPYQCRFSXQNV-AAIFRYLISA-N. The full InChI is InChI=1S/C24H38N2O2/c1-6-14-19(7-2)23(27)22(20-15-11-10-12-16-20)25-26-18-13-17-21(26)24(8-3,9-4)28-5/h7,10-12,15-16,19,21,23,27H,2,6,8-9,13-14,17-18H2,1,3-5H3/b25-22+/t19-,21+,23-/m1/s1.
What are the key properties of (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol?
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol has a molecular weight of 386.58 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol is sourced from PubChem (CID 10861994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).