3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid

C17H19F2NO6 — CID 167473068

IUPAC3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid
SMILESCOC(=O)N1CCO[C@@H](CC(C)C(=O)c2c(F)cc(C(=O)O)cc2F)C1
InChIInChI=1S/C17H19F2NO6/c1-9(5-11-8-20(3-4-26-11)17(24)25-2)15(21)14-12(18)6-10(16(22)23)7-13(14)19/h6-7,9,11H,3-5,8H2,1-2H3,(H,22,23)/t9?,11-/m0/s1
InChIKeyUTHAGJFXSPHGEK-UMJHXOGRSA-N
MW371.34 g/mol
LogP2.34
Rot. Bonds5

About 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid

3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid (PubChem CID 167473068) has the molecular formula C17H19F2NO6 and a molecular weight of 371.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid
PubChem CID167473068
Molecular FormulaC17H19F2NO6
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid
SMILESCOC(=O)N1CCO[C@@H](CC(C)C(=O)c2c(F)cc(C(=O)O)cc2F)C1
InChIInChI=1S/C17H19F2NO6/c1-9(5-11-8-20(3-4-26-11)17(24)25-2)15(21)14-12(18)6-10(16(22)23)7-13(14)19/h6-7,9,11H,3-5,8H2,1-2H3,(H,22,23)/t9?,11-/m0/s1
InChIKeyUTHAGJFXSPHGEK-UMJHXOGRSA-N
XLogP2.34
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid (CID 167473068) is 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid is COC(=O)N1CCO[C@@H](CC(C)C(=O)c2c(F)cc(C(=O)O)cc2F)C1.
What is the InChIKey of 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid?
The InChIKey is UTHAGJFXSPHGEK-UMJHXOGRSA-N. The full InChI is InChI=1S/C17H19F2NO6/c1-9(5-11-8-20(3-4-26-11)17(24)25-2)15(21)14-12(18)6-10(16(22)23)7-13(14)19/h6-7,9,11H,3-5,8H2,1-2H3,(H,22,23)/t9?,11-/m0/s1.
What are the key properties of 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid?
3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid has a molecular weight of 371.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid is sourced from PubChem (CID 167473068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).