(3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one

C18H26N2O3 — CID 124863883

IUPAC(3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC[C@H](N3C[C@H](O)C[C@H]3CO)C2=O)c(C)c1
InChIInChI=1S/C18H26N2O3/c1-11-6-12(2)17(13(3)7-11)19-5-4-16(18(19)23)20-9-15(22)8-14(20)10-21/h6-7,14-16,21-22H,4-5,8-10H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyUXYSEVIRMZULRO-XHSDSOJGSA-N
MW318.42 g/mol
LogP1.14
Rot. Bonds3

About (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one

(3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one (PubChem CID 124863883) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
PubChem CID124863883
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC[C@H](N3C[C@H](O)C[C@H]3CO)C2=O)c(C)c1
InChIInChI=1S/C18H26N2O3/c1-11-6-12(2)17(13(3)7-11)19-5-4-16(18(19)23)20-9-15(22)8-14(20)10-21/h6-7,14-16,21-22H,4-5,8-10H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyUXYSEVIRMZULRO-XHSDSOJGSA-N
XLogP1.14
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one (CID 124863883) is (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one is Cc1cc(C)c(N2CC[C@H](N3C[C@H](O)C[C@H]3CO)C2=O)c(C)c1.
What is the InChIKey of (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
The InChIKey is UXYSEVIRMZULRO-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-11-6-12(2)17(13(3)7-11)19-5-4-16(18(19)23)20-9-15(22)8-14(20)10-21/h6-7,14-16,21-22H,4-5,8-10H2,1-3H3/t14-,15+,16-/m0/s1.
What are the key properties of (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
(3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 124863883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).