(3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one

C18H21NO2 — CID 15384775

IUPAC(3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C18H21NO2/c1-11(2)16-17(15(10-20)19-18(16)21)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,15-17,20H,10H2,1-2H3,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyQVLNUEUBIUKTIM-ZACQAIPSSA-N
MW283.37 g/mol
LogP2.69
Rot. Bonds3

About (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one

(3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one (PubChem CID 15384775) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one
PubChem CID15384775
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C18H21NO2/c1-11(2)16-17(15(10-20)19-18(16)21)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,15-17,20H,10H2,1-2H3,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyQVLNUEUBIUKTIM-ZACQAIPSSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one (CID 15384775) is (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one is CC(C)[C@H]1C(=O)N[C@H](CO)[C@@H]1c1cccc2ccccc12.
What is the InChIKey of (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one?
The InChIKey is QVLNUEUBIUKTIM-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11(2)16-17(15(10-20)19-18(16)21)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,15-17,20H,10H2,1-2H3,(H,19,21)/t15-,16-,17+/m1/s1.
What are the key properties of (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one?
(3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one has a molecular weight of 283.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 15384775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).