(3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one

C18H25NO4 — CID 18394780

IUPAC(3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CC[C@H]2C[C@@H](CO)N(Cc3ccccc3)C2=O)OCCO1
InChIInChI=1S/C18H25NO4/c1-18(22-9-10-23-18)8-7-15-11-16(13-20)19(17(15)21)12-14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3/t15-,16-/m0/s1
InChIKeyPAHRSTZZOFJJGY-HOTGVXAUSA-N
MW319.40 g/mol
LogP1.94
Rot. Bonds6

About (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one

(3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (PubChem CID 18394780) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
PubChem CID18394780
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CC[C@H]2C[C@@H](CO)N(Cc3ccccc3)C2=O)OCCO1
InChIInChI=1S/C18H25NO4/c1-18(22-9-10-23-18)8-7-15-11-16(13-20)19(17(15)21)12-14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3/t15-,16-/m0/s1
InChIKeyPAHRSTZZOFJJGY-HOTGVXAUSA-N
XLogP1.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (CID 18394780) is (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is CC1(CC[C@H]2C[C@@H](CO)N(Cc3ccccc3)C2=O)OCCO1.
What is the InChIKey of (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The InChIKey is PAHRSTZZOFJJGY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(22-9-10-23-18)8-7-15-11-16(13-20)19(17(15)21)12-14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
(3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one has a molecular weight of 319.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 18394780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).