[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone

C17H23NO3 — CID 97470119

IUPAC[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c19-16-6-9-18(17(20)14-7-10-21-11-8-14)15(16)12-13-4-2-1-3-5-13/h1-5,14-16,19H,6-12H2/t15-,16+/m0/s1
InChIKeyHDQMOJMJGYBEKA-JKSUJKDBSA-N
MW289.37 g/mol
LogP1.62
Rot. Bonds3

About [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone

[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 97470119) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID97470119
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c19-16-6-9-18(17(20)14-7-10-21-11-8-14)15(16)12-13-4-2-1-3-5-13/h1-5,14-16,19H,6-12H2/t15-,16+/m0/s1
InChIKeyHDQMOJMJGYBEKA-JKSUJKDBSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 97470119) is [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is HDQMOJMJGYBEKA-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23NO3/c19-16-6-9-18(17(20)14-7-10-21-11-8-14)15(16)12-13-4-2-1-3-5-13/h1-5,14-16,19H,6-12H2/t15-,16+/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 289.37 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97470119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).