(5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one

C21H25NO2 — CID 24765126

IUPAC(5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one
SMILESCCc1ccc(C(O)(c2ccc(CC)cc2)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C21H25NO2/c1-3-15-5-9-17(10-6-15)21(24,19-13-14-20(23)22-19)18-11-7-16(4-2)8-12-18/h5-12,19,24H,3-4,13-14H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyQVFZQWCBKCONIE-IBGZPJMESA-N
MW323.44 g/mol
LogP3.33
Rot. Bonds5

About (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one

(5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one (PubChem CID 24765126) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one
PubChem CID24765126
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one
SMILESCCc1ccc(C(O)(c2ccc(CC)cc2)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C21H25NO2/c1-3-15-5-9-17(10-6-15)21(24,19-13-14-20(23)22-19)18-11-7-16(4-2)8-12-18/h5-12,19,24H,3-4,13-14H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyQVFZQWCBKCONIE-IBGZPJMESA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one (CID 24765126) is (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one is CCc1ccc(C(O)(c2ccc(CC)cc2)[C@@H]2CCC(=O)N2)cc1.
What is the InChIKey of (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one?
The InChIKey is QVFZQWCBKCONIE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-15-5-9-17(10-6-15)21(24,19-13-14-20(23)22-19)18-11-7-16(4-2)8-12-18/h5-12,19,24H,3-4,13-14H2,1-2H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one?
(5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one has a molecular weight of 323.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[bis(4-ethylphenyl)-hydroxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 24765126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).