1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone

C21H31NO2 — CID 155525567

IUPAC1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone
SMILESCCCCCC/C=C/c1ccc([C@H]2CCN(C(C)=O)[C@@H]2CO)cc1
InChIInChI=1S/C21H31NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-15-22(17(2)24)21(20)16-23/h8-13,20-21,23H,3-7,14-16H2,1-2H3/b9-8+/t20-,21-/m1/s1
InChIKeySDKNLXUTEMIAES-OBDVNYBASA-N
MW329.48 g/mol
LogP4.37
Rot. Bonds8

About 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone

1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 155525567) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone
PubChem CID155525567
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone
SMILESCCCCCC/C=C/c1ccc([C@H]2CCN(C(C)=O)[C@@H]2CO)cc1
InChIInChI=1S/C21H31NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-15-22(17(2)24)21(20)16-23/h8-13,20-21,23H,3-7,14-16H2,1-2H3/b9-8+/t20-,21-/m1/s1
InChIKeySDKNLXUTEMIAES-OBDVNYBASA-N
XLogP4.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone (CID 155525567) is 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone is CCCCCC/C=C/c1ccc([C@H]2CCN(C(C)=O)[C@@H]2CO)cc1.
What is the InChIKey of 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is SDKNLXUTEMIAES-OBDVNYBASA-N. The full InChI is InChI=1S/C21H31NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-15-22(17(2)24)21(20)16-23/h8-13,20-21,23H,3-7,14-16H2,1-2H3/b9-8+/t20-,21-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone?
1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 329.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155525567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).