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

C16H21NO3 — CID 118739676

IUPAC[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO3/c18-15-6-8-17(16(19)13-7-9-20-11-13)14(15)10-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t13?,14-,15+/m0/s1
InChIKeyBPNJPCZLMOHISM-NOYMGPGASA-N
MW275.35 g/mol
LogP1.23
Rot. Bonds3

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

[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 118739676) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID118739676
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO3/c18-15-6-8-17(16(19)13-7-9-20-11-13)14(15)10-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t13?,14-,15+/m0/s1
InChIKeyBPNJPCZLMOHISM-NOYMGPGASA-N
XLogP1.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.23
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]-(oxolan-3-yl)methanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone (CID 118739676) is [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is BPNJPCZLMOHISM-NOYMGPGASA-N. The full InChI is InChI=1S/C16H21NO3/c18-15-6-8-17(16(19)13-7-9-20-11-13)14(15)10-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t13?,14-,15+/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone?
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 1.23, 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]-(oxolan-3-yl)methanone is sourced from PubChem (CID 118739676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).