ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate

C18H20ClN3O5 — CID 155621115

IUPACethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC(Oc2cnc(-c3onc(C)c3C(=O)Cl)cn2)C1
InChIInChI=1S/C18H20ClN3O5/c1-3-25-18(24)11-5-4-6-12(7-11)26-14-9-20-13(8-21-14)16-15(17(19)23)10(2)22-27-16/h8-9,11-12H,3-7H2,1-2H3/t11-,12?/m0/s1
InChIKeySKVBXXLOBGWUDQ-PXYINDEMSA-N
MW393.83 g/mol
LogP3.32
Rot. Bonds6

About ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate

ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 155621115) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate
PubChem CID155621115
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Nameethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC(Oc2cnc(-c3onc(C)c3C(=O)Cl)cn2)C1
InChIInChI=1S/C18H20ClN3O5/c1-3-25-18(24)11-5-4-6-12(7-11)26-14-9-20-13(8-21-14)16-15(17(19)23)10(2)22-27-16/h8-9,11-12H,3-7H2,1-2H3/t11-,12?/m0/s1
InChIKeySKVBXXLOBGWUDQ-PXYINDEMSA-N
XLogP3.32
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate
CID 155153681
5-[5-(3-ethoxycarbonylcyclohexyl)oxypyrazin-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 155165489
ethyl 3-[5-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate
CID 175084700
5-(5-cyclohexyloxypyrazin-2-yl)-3-methyl-1,2-oxazole-4-carbonyl chloride
CID 167131323
3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 155165477
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165052
propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 142610705
trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate
CID 150563040
trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 166666165
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-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165065
ethyl 3-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 137347095

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate (CID 155621115) is ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCCC(Oc2cnc(-c3onc(C)c3C(=O)Cl)cn2)C1.
What is the InChIKey of ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is SKVBXXLOBGWUDQ-PXYINDEMSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-3-25-18(24)11-5-4-6-12(7-11)26-14-9-20-13(8-21-14)16-15(17(19)23)10(2)22-27-16/h8-9,11-12H,3-7H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate?
ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 155621115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).