N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide

C15H20F2N2O3 — CID 71687107

IUPACN-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C15H20F2N2O3/c1-22-9-15(21)18-12-5-13(8-20)19(7-12)6-10-4-11(16)2-3-14(10)17/h2-4,12-13,20H,5-9H2,1H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyLSAMBMVUMNPJLN-STQMWFEESA-N
MW314.33 g/mol
LogP0.66
Rot. Bonds6

About N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide

N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 71687107) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID71687107
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC NameN-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C15H20F2N2O3/c1-22-9-15(21)18-12-5-13(8-20)19(7-12)6-10-4-11(16)2-3-14(10)17/h2-4,12-13,20H,5-9H2,1H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyLSAMBMVUMNPJLN-STQMWFEESA-N
XLogP0.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide (CID 71687107) is N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cc(F)ccc2F)C1.
What is the InChIKey of N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is LSAMBMVUMNPJLN-STQMWFEESA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-22-9-15(21)18-12-5-13(8-20)19(7-12)6-10-4-11(16)2-3-14(10)17/h2-4,12-13,20H,5-9H2,1H3,(H,18,21)/t12-,13-/m0/s1.
What are the key properties of N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 314.33 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-[(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 71687107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).