(5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one

C29H41NO2 — CID 24815206

IUPAC(5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one
SMILESCCCc1cc(CCC)cc(C(O)(c2cc(CCC)cc(CCC)c2)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C29H41NO2/c1-5-9-21-15-22(10-6-2)18-25(17-21)29(32,27-13-14-28(31)30-27)26-19-23(11-7-3)16-24(20-26)12-8-4/h15-20,27,32H,5-14H2,1-4H3,(H,30,31)/t27-/m0/s1
InChIKeyYNAQEZUNHSHNHA-MHZLTWQESA-N
MW435.65 g/mol
LogP6.01
Rot. Bonds11

About (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one

(5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one (PubChem CID 24815206) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one
PubChem CID24815206
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name(5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one
SMILESCCCc1cc(CCC)cc(C(O)(c2cc(CCC)cc(CCC)c2)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C29H41NO2/c1-5-9-21-15-22(10-6-2)18-25(17-21)29(32,27-13-14-28(31)30-27)26-19-23(11-7-3)16-24(20-26)12-8-4/h15-20,27,32H,5-14H2,1-4H3,(H,30,31)/t27-/m0/s1
InChIKeyYNAQEZUNHSHNHA-MHZLTWQESA-N
XLogP6.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one (CID 24815206) is (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one is CCCc1cc(CCC)cc(C(O)(c2cc(CCC)cc(CCC)c2)[C@@H]2CCC(=O)N2)c1.
What is the InChIKey of (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one?
The InChIKey is YNAQEZUNHSHNHA-MHZLTWQESA-N. The full InChI is InChI=1S/C29H41NO2/c1-5-9-21-15-22(10-6-2)18-25(17-21)29(32,27-13-14-28(31)30-27)26-19-23(11-7-3)16-24(20-26)12-8-4/h15-20,27,32H,5-14H2,1-4H3,(H,30,31)/t27-/m0/s1.
What are the key properties of (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one?
(5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one has a molecular weight of 435.65 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[bis(3,5-dipropylphenyl)-hydroxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 24815206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).