ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol

C22H43NO2 — CID 90765907

IUPACethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol
SMILESCC.CC.CC.CC.CN1CC[C@@](O)(/C=C\CO)[C@@H]1c1ccccc1
InChIInChI=1S/C14H19NO2.4C2H6/c1-15-10-9-14(17,8-5-11-16)13(15)12-6-3-2-4-7-12;4*1-2/h2-8,13,16-17H,9-11H2,1H3;4*1-2H3/b8-5-;;;;/t13-,14-;;;;/m0..../s1
InChIKeyGDPDPDPEIFRYPJ-AIXLCWIOSA-N
MW353.59 g/mol
LogP5.45
Rot. Bonds3

About ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol

ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol (PubChem CID 90765907) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol.

Molecular Properties

Compound Nameethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol
PubChem CID90765907
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Nameethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol
SMILESCC.CC.CC.CC.CN1CC[C@@](O)(/C=C\CO)[C@@H]1c1ccccc1
InChIInChI=1S/C14H19NO2.4C2H6/c1-15-10-9-14(17,8-5-11-16)13(15)12-6-3-2-4-7-12;4*1-2/h2-8,13,16-17H,9-11H2,1H3;4*1-2H3/b8-5-;;;;/t13-,14-;;;;/m0..../s1
InChIKeyGDPDPDPEIFRYPJ-AIXLCWIOSA-N
XLogP5.45
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(1R,2S)-(+)-2-(Dibutylamino)-1-phenyl-1-propanol
CID 9903376
1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, (1S,2R)-
CID 9942483
1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, (1R,2S)-
CID 10856631
1-(2-Methoxy-1-phenylethyl)-4-phenylpiperidin-4-ol
CID 44426816
(2R)-2-[(2S,5R)-2,5-bis(2-phenylethyl)pyrrolidin-1-yl]-2-phenylethanol
CID 44598248
(2R)-2-[(2S,5S)-2,5-bis(2-phenylethyl)pyrrolidin-1-yl]-2-phenylethanol
CID 44598250
[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 162654890
[(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 162661440

Frequently Asked Questions

What is the IUPAC name of ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol?
The IUPAC name of ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol (CID 90765907) is ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol.
What is the SMILES notation for ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol?
The canonical SMILES for ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol is CC.CC.CC.CC.CN1CC[C@@](O)(/C=C\CO)[C@@H]1c1ccccc1.
What is the InChIKey of ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol?
The InChIKey is GDPDPDPEIFRYPJ-AIXLCWIOSA-N. The full InChI is InChI=1S/C14H19NO2.4C2H6/c1-15-10-9-14(17,8-5-11-16)13(15)12-6-3-2-4-7-12;4*1-2/h2-8,13,16-17H,9-11H2,1H3;4*1-2H3/b8-5-;;;;/t13-,14-;;;;/m0..../s1.
What are the key properties of ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol?
ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol has a molecular weight of 353.59 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,3R)-3-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-2-phenylpyrrolidin-3-ol is sourced from PubChem (CID 90765907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).