[(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate

C19H25NO5 — CID 11416736

IUPAC[(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]([C@H]2CCCN2Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C19H25NO5/c1-13(21)25-16-9-11-24-19(23)17(18(16)22)15-8-5-10-20(15)12-14-6-3-2-4-7-14/h2-4,6-7,15-18,22H,5,8-12H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyPWUGBYBJNTYIDB-XMTFNYHQSA-N
MW347.41 g/mol
LogP1.51
Rot. Bonds4

About [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate

[(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate (PubChem CID 11416736) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate
PubChem CID11416736
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]([C@H]2CCCN2Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C19H25NO5/c1-13(21)25-16-9-11-24-19(23)17(18(16)22)15-8-5-10-20(15)12-14-6-3-2-4-7-14/h2-4,6-7,15-18,22H,5,8-12H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyPWUGBYBJNTYIDB-XMTFNYHQSA-N
XLogP1.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate?
The IUPAC name of [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate (CID 11416736) is [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate.
What is the SMILES notation for [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate?
The canonical SMILES for [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate is CC(=O)O[C@H]1CCOC(=O)[C@H]([C@H]2CCCN2Cc2ccccc2)[C@@H]1O.
What is the InChIKey of [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate?
The InChIKey is PWUGBYBJNTYIDB-XMTFNYHQSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13(21)25-16-9-11-24-19(23)17(18(16)22)15-8-5-10-20(15)12-14-6-3-2-4-7-14/h2-4,6-7,15-18,22H,5,8-12H2,1H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate?
[(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate has a molecular weight of 347.41 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate is sourced from PubChem (CID 11416736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).