acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate

C23H22ClFN4O6 — CID 159227878

IUPACacetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate
SMILESCC(=O)OCOC(=O)[C@H](O)CN(CC(=O)C1=NN=NC1)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C23H22ClFN4O6/c1-14(30)34-13-35-23(33)22(32)12-29(11-21(31)20-9-26-28-27-20)10-15-2-4-16(5-3-15)18-8-17(24)6-7-19(18)25/h2-8,22,32H,9-13H2,1H3/t22-/m1/s1
InChIKeyDAOYGVDDRHIGKC-JOCHJYFZSA-N
MW504.90 g/mol
LogP2.76
Rot. Bonds11

About acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate

acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate (PubChem CID 159227878) has the molecular formula C23H22ClFN4O6 and a molecular weight of 504.90 g/mol. Its IUPAC name is acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Nameacetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate
PubChem CID159227878
Molecular FormulaC23H22ClFN4O6
Molecular Weight504.90 g/mol
Exact Mass504.12
IUPAC Nameacetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate
SMILESCC(=O)OCOC(=O)[C@H](O)CN(CC(=O)C1=NN=NC1)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C23H22ClFN4O6/c1-14(30)34-13-35-23(33)22(32)12-29(11-21(31)20-9-26-28-27-20)10-15-2-4-16(5-3-15)18-8-17(24)6-7-19(18)25/h2-8,22,32H,9-13H2,1H3/t22-/m1/s1
InChIKeyDAOYGVDDRHIGKC-JOCHJYFZSA-N
XLogP2.76
TPSA130.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.90
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate?
The IUPAC name of acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate (CID 159227878) is acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate?
The canonical SMILES for acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate is CC(=O)OCOC(=O)[C@H](O)CN(CC(=O)C1=NN=NC1)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate?
The InChIKey is DAOYGVDDRHIGKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22ClFN4O6/c1-14(30)34-13-35-23(33)22(32)12-29(11-21(31)20-9-26-28-27-20)10-15-2-4-16(5-3-15)18-8-17(24)6-7-19(18)25/h2-8,22,32H,9-13H2,1H3/t22-/m1/s1.
What are the key properties of acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate?
acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate has a molecular weight of 504.90 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 159227878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).