(4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C24H39NO2 — CID 72735809

IUPAC(4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-13-21-15-17-22(18-16-21)24(27)25-19-12-14-23(25)20-26/h15-18,23,26H,2-14,19-20H2,1H3/t23-/m0/s1
InChIKeyRXAYXQOCJGSAFT-QHCPKHFHSA-N
MW373.58 g/mol
LogP5.75
Rot. Bonds13

About (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 72735809) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID72735809
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name(4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-13-21-15-17-22(18-16-21)24(27)25-19-12-14-23(25)20-26/h15-18,23,26H,2-14,19-20H2,1H3/t23-/m0/s1
InChIKeyRXAYXQOCJGSAFT-QHCPKHFHSA-N
XLogP5.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 55.75
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 (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 72735809) is (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2CO)cc1.
What is the InChIKey of (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RXAYXQOCJGSAFT-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-13-21-15-17-22(18-16-21)24(27)25-19-12-14-23(25)20-26/h15-18,23,26H,2-14,19-20H2,1H3/t23-/m0/s1.
What are the key properties of (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 373.58 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72735809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).