1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone

C14H19NO3 — CID 97384186

IUPAC1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-18-10-14(17)15-8-7-13(16)12(15)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyOBTOFJHVTMVALS-QWHCGFSZSA-N
MW249.31 g/mol
LogP0.84
Rot. Bonds4

About 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone

1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 97384186) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone
PubChem CID97384186
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-18-10-14(17)15-8-7-13(16)12(15)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyOBTOFJHVTMVALS-QWHCGFSZSA-N
XLogP0.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone (CID 97384186) is 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone?
The InChIKey is OBTOFJHVTMVALS-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-10-14(17)15-8-7-13(16)12(15)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone?
1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 249.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 97384186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).