(4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one

C17H23NO6 — CID 162656015

IUPAC(4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one
SMILESC[C@@H]1O[C@@H](O[C@@H]2CC(=O)N(Cc3ccccc3)C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H23NO6/c1-10-14(20)15(21)16(22)17(23-10)24-12-7-13(19)18(9-12)8-11-5-3-2-4-6-11/h2-6,10,12,14-17,20-22H,7-9H2,1H3/t10-,12+,14-,15+,16+,17-/m0/s1
InChIKeyPUFFTZHADISSRO-PRXKFBQVSA-N
MW337.37 g/mol
LogP-0.37
Rot. Bonds4

About (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one

(4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one (PubChem CID 162656015) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one
PubChem CID162656015
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name(4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one
SMILESC[C@@H]1O[C@@H](O[C@@H]2CC(=O)N(Cc3ccccc3)C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H23NO6/c1-10-14(20)15(21)16(22)17(23-10)24-12-7-13(19)18(9-12)8-11-5-3-2-4-6-11/h2-6,10,12,14-17,20-22H,7-9H2,1H3/t10-,12+,14-,15+,16+,17-/m0/s1
InChIKeyPUFFTZHADISSRO-PRXKFBQVSA-N
XLogP-0.37
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one?
The IUPAC name of (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one (CID 162656015) is (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one.
What is the SMILES notation for (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one?
The canonical SMILES for (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one is C[C@@H]1O[C@@H](O[C@@H]2CC(=O)N(Cc3ccccc3)C2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one?
The InChIKey is PUFFTZHADISSRO-PRXKFBQVSA-N. The full InChI is InChI=1S/C17H23NO6/c1-10-14(20)15(21)16(22)17(23-10)24-12-7-13(19)18(9-12)8-11-5-3-2-4-6-11/h2-6,10,12,14-17,20-22H,7-9H2,1H3/t10-,12+,14-,15+,16+,17-/m0/s1.
What are the key properties of (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one?
(4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one has a molecular weight of 337.37 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one is sourced from PubChem (CID 162656015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).