(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one

C17H23NO3 — CID 11300734

IUPAC(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one
SMILESO=C1OCCC[C@@H](O)[C@H]1[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c19-15-9-5-11-21-17(20)16(15)14-8-4-10-18(14)12-13-6-2-1-3-7-13/h1-3,6-7,14-16,19H,4-5,8-12H2/t14-,15-,16-/m1/s1
InChIKeyOJARSMCXGOGYCQ-BZUAXINKSA-N
MW289.37 g/mol
LogP1.97
Rot. Bonds3

About (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one

(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one (PubChem CID 11300734) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one
PubChem CID11300734
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one
SMILESO=C1OCCC[C@@H](O)[C@H]1[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c19-15-9-5-11-21-17(20)16(15)14-8-4-10-18(14)12-13-6-2-1-3-7-13/h1-3,6-7,14-16,19H,4-5,8-12H2/t14-,15-,16-/m1/s1
InChIKeyOJARSMCXGOGYCQ-BZUAXINKSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one?
The IUPAC name of (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one (CID 11300734) is (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one.
What is the SMILES notation for (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one?
The canonical SMILES for (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one is O=C1OCCC[C@@H](O)[C@H]1[C@H]1CCCN1Cc1ccccc1.
What is the InChIKey of (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one?
The InChIKey is OJARSMCXGOGYCQ-BZUAXINKSA-N. The full InChI is InChI=1S/C17H23NO3/c19-15-9-5-11-21-17(20)16(15)14-8-4-10-18(14)12-13-6-2-1-3-7-13/h1-3,6-7,14-16,19H,4-5,8-12H2/t14-,15-,16-/m1/s1.
What are the key properties of (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one?
(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one has a molecular weight of 289.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one is sourced from PubChem (CID 11300734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).