3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid

C23H22N4O9 — CID 155165477

IUPAC3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1noc(-c2cnc(OC3CCCC(C(=O)O)C3)cn2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N4O9/c1-13-18(12-33-23(30)35-16-7-5-15(6-8-16)27(31)32)21(36-26-13)19-10-25-20(11-24-19)34-17-4-2-3-14(9-17)22(28)29/h5-8,10-11,14,17H,2-4,9,12H2,1H3,(H,28,29)
InChIKeyQEYYSIYYZTXDEL-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.09
Rot. Bonds8

About 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid

3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 155165477) has the molecular formula C23H22N4O9 and a molecular weight of 498.45 g/mol. Its IUPAC name is 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
PubChem CID155165477
Molecular FormulaC23H22N4O9
Molecular Weight498.45 g/mol
Exact Mass498.14
IUPAC Name3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1noc(-c2cnc(OC3CCCC(C(=O)O)C3)cn2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N4O9/c1-13-18(12-33-23(30)35-16-7-5-15(6-8-16)27(31)32)21(36-26-13)19-10-25-20(11-24-19)34-17-4-2-3-14(9-17)22(28)29/h5-8,10-11,14,17H,2-4,9,12H2,1H3,(H,28,29)
InChIKeyQEYYSIYYZTXDEL-UHFFFAOYSA-N
XLogP4.09
TPSA177.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate
CID 155745626
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165052
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
CID 154996526
5-[5-(3-ethoxycarbonylcyclohexyl)oxypyrazin-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 155165489
trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153823
ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate
CID 163282766
trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate
CID 155153681
trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180609
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144157
trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 142610643
trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180601

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid (CID 155165477) is 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid is Cc1noc(-c2cnc(OC3CCCC(C(=O)O)C3)cn2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is QEYYSIYYZTXDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O9/c1-13-18(12-33-23(30)35-16-7-5-15(6-8-16)27(31)32)21(36-26-13)19-10-25-20(11-24-19)34-17-4-2-3-14(9-17)22(28)29/h5-8,10-11,14,17H,2-4,9,12H2,1H3,(H,28,29).
What are the key properties of 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 498.45 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 155165477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).