4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid

C19H24F3NO5 — CID 59566026

IUPAC4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1C(CCCC(=O)O)COC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H24F3NO5/c1-19(2,3)28-18(26)23-12(5-4-6-16(24)25)9-27-10-15(23)11-7-13(20)17(22)14(21)8-11/h7-8,12,15H,4-6,9-10H2,1-3H3,(H,24,25)/t12?,15-/m0/s1
InChIKeyRLWOPTWTORJREY-CVRLYYSRSA-N
MW403.40 g/mol
LogP4.04
Rot. Bonds5

About 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid

4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid (PubChem CID 59566026) has the molecular formula C19H24F3NO5 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid
PubChem CID59566026
Molecular FormulaC19H24F3NO5
Molecular Weight403.40 g/mol
Exact Mass403.16
IUPAC Name4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1C(CCCC(=O)O)COC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H24F3NO5/c1-19(2,3)28-18(26)23-12(5-4-6-16(24)25)9-27-10-15(23)11-7-13(20)17(22)14(21)8-11/h7-8,12,15H,4-6,9-10H2,1-3H3,(H,24,25)/t12?,15-/m0/s1
InChIKeyRLWOPTWTORJREY-CVRLYYSRSA-N
XLogP4.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid?
The IUPAC name of 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid (CID 59566026) is 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid is CC(C)(C)OC(=O)N1C(CCCC(=O)O)COC[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid?
The InChIKey is RLWOPTWTORJREY-CVRLYYSRSA-N. The full InChI is InChI=1S/C19H24F3NO5/c1-19(2,3)28-18(26)23-12(5-4-6-16(24)25)9-27-10-15(23)11-7-13(20)17(22)14(21)8-11/h7-8,12,15H,4-6,9-10H2,1-3H3,(H,24,25)/t12?,15-/m0/s1.
What are the key properties of 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid?
4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid has a molecular weight of 403.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid is sourced from PubChem (CID 59566026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).