1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one

C14H19NO2 — CID 97470438

IUPAC1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-2-14(17)15-9-8-13(16)12(15)10-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyPIJCFHZJIRCZBI-STQMWFEESA-N
MW233.31 g/mol
LogP1.60
Rot. Bonds3

About 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one

1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 97470438) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID97470438
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-2-14(17)15-9-8-13(16)12(15)10-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyPIJCFHZJIRCZBI-STQMWFEESA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 97470438) is 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is PIJCFHZJIRCZBI-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-14(17)15-9-8-13(16)12(15)10-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one?
1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 233.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97470438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).