(2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide

C16H20F2N2O3 — CID 97333491

IUPAC(2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)Cc2cc(F)ccc2F)O1
InChIInChI=1S/C16H20F2N2O3/c1-20(2)16(22)14-6-4-12(23-14)9-19-15(21)8-10-7-11(17)3-5-13(10)18/h3,5,7,12,14H,4,6,8-9H2,1-2H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyXPFMSQXZYAIXOO-OCCSQVGLSA-N
MW326.34 g/mol
LogP1.26
Rot. Bonds5

About (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide

(2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide (PubChem CID 97333491) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
PubChem CID97333491
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)Cc2cc(F)ccc2F)O1
InChIInChI=1S/C16H20F2N2O3/c1-20(2)16(22)14-6-4-12(23-14)9-19-15(21)8-10-7-11(17)3-5-13(10)18/h3,5,7,12,14H,4,6,8-9H2,1-2H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyXPFMSQXZYAIXOO-OCCSQVGLSA-N
XLogP1.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide (CID 97333491) is (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide is CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)Cc2cc(F)ccc2F)O1.
What is the InChIKey of (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
The InChIKey is XPFMSQXZYAIXOO-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-20(2)16(22)14-6-4-12(23-14)9-19-15(21)8-10-7-11(17)3-5-13(10)18/h3,5,7,12,14H,4,6,8-9H2,1-2H3,(H,19,21)/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
(2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide has a molecular weight of 326.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[[2-(2,5-difluorophenyl)acetyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide is sourced from PubChem (CID 97333491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).