N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide

C15H21FN2O3 — CID 90059668

IUPACN-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](O)[C@@H](F)[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C15H21FN2O3/c1-10(20)17-7-12-15(21)14(16)13(9-19)18(12)8-11-5-3-2-4-6-11/h2-6,12-15,19,21H,7-9H2,1H3,(H,17,20)/t12-,13-,14+,15-/m1/s1
InChIKeyWSMCMKYVYQOZTL-APIJFGDWSA-N
MW296.34 g/mol
LogP0.07
Rot. Bonds5

About N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide

N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (PubChem CID 90059668) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
PubChem CID90059668
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC NameN-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](O)[C@@H](F)[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C15H21FN2O3/c1-10(20)17-7-12-15(21)14(16)13(9-19)18(12)8-11-5-3-2-4-6-11/h2-6,12-15,19,21H,7-9H2,1H3,(H,17,20)/t12-,13-,14+,15-/m1/s1
InChIKeyWSMCMKYVYQOZTL-APIJFGDWSA-N
XLogP0.07
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (CID 90059668) is N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1[C@@H](O)[C@@H](F)[C@@H](CO)N1Cc1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is WSMCMKYVYQOZTL-APIJFGDWSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10(20)17-7-12-15(21)14(16)13(9-19)18(12)8-11-5-3-2-4-6-11/h2-6,12-15,19,21H,7-9H2,1H3,(H,17,20)/t12-,13-,14+,15-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 296.34 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 90059668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).