1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one

C19H23NO3 — CID 128984922

IUPAC1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)CCc2ccc3ccccc3c2)C1
InChIInChI=1S/C19H23NO3/c1-23-18-11-17(13-21)20(12-18)19(22)9-7-14-6-8-15-4-2-3-5-16(15)10-14/h2-6,8,10,17-18,21H,7,9,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyLQAHUQYQCGLIJY-ZWKOTPCHSA-N
MW313.40 g/mol
LogP2.38
Rot. Bonds5

About 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one

1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one (PubChem CID 128984922) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one
PubChem CID128984922
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)CCc2ccc3ccccc3c2)C1
InChIInChI=1S/C19H23NO3/c1-23-18-11-17(13-21)20(12-18)19(22)9-7-14-6-8-15-4-2-3-5-16(15)10-14/h2-6,8,10,17-18,21H,7,9,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyLQAHUQYQCGLIJY-ZWKOTPCHSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one (CID 128984922) is 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one is CO[C@@H]1C[C@@H](CO)N(C(=O)CCc2ccc3ccccc3c2)C1.
What is the InChIKey of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The InChIKey is LQAHUQYQCGLIJY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H23NO3/c1-23-18-11-17(13-21)20(12-18)19(22)9-7-14-6-8-15-4-2-3-5-16(15)10-14/h2-6,8,10,17-18,21H,7,9,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one?
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one is sourced from PubChem (CID 128984922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).