ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate

C30H52FN3O6 — CID 143134053

IUPACethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate
SMILESCC.CC.CC.CC1CCCC1.CO/C(=N\c1ccc(F)cc1)C(=O)C(C)NC(=O)OCC(=O)N1CCOCC1
InChIInChI=1S/C18H22FN3O6.C6H12.3C2H6/c1-12(16(24)17(26-2)21-14-5-3-13(19)4-6-14)20-18(25)28-11-15(23)22-7-9-27-10-8-22;1-6-4-2-3-5-6;3*1-2/h3-6,12H,7-11H2,1-2H3,(H,20,25);6H,2-5H2,1H3;3*1-2H3/b21-17-;;;;
InChIKeyJKNIZQSJDZOTLM-NEHFJTNRSA-N
MW569.76 g/mol
LogP6.32
Rot. Bonds6

About ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate

ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate (PubChem CID 143134053) has the molecular formula C30H52FN3O6 and a molecular weight of 569.76 g/mol. Its IUPAC name is ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate.

Molecular Properties

Compound Nameethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate
PubChem CID143134053
Molecular FormulaC30H52FN3O6
Molecular Weight569.76 g/mol
Exact Mass569.38
IUPAC Nameethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate
SMILESCC.CC.CC.CC1CCCC1.CO/C(=N\c1ccc(F)cc1)C(=O)C(C)NC(=O)OCC(=O)N1CCOCC1
InChIInChI=1S/C18H22FN3O6.C6H12.3C2H6/c1-12(16(24)17(26-2)21-14-5-3-13(19)4-6-14)20-18(25)28-11-15(23)22-7-9-27-10-8-22;1-6-4-2-3-5-6;3*1-2/h3-6,12H,7-11H2,1-2H3,(H,20,25);6H,2-5H2,1H3;3*1-2H3/b21-17-;;;;
InChIKeyJKNIZQSJDZOTLM-NEHFJTNRSA-N
XLogP6.32
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate?
The IUPAC name of ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate (CID 143134053) is ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate.
What is the SMILES notation for ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate?
The canonical SMILES for ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate is CC.CC.CC.CC1CCCC1.CO/C(=N\c1ccc(F)cc1)C(=O)C(C)NC(=O)OCC(=O)N1CCOCC1.
What is the InChIKey of ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate?
The InChIKey is JKNIZQSJDZOTLM-NEHFJTNRSA-N. The full InChI is InChI=1S/C18H22FN3O6.C6H12.3C2H6/c1-12(16(24)17(26-2)21-14-5-3-13(19)4-6-14)20-18(25)28-11-15(23)22-7-9-27-10-8-22;1-6-4-2-3-5-6;3*1-2/h3-6,12H,7-11H2,1-2H3,(H,20,25);6H,2-5H2,1H3;3*1-2H3/b21-17-;;;;.
What are the key properties of ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate?
ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate has a molecular weight of 569.76 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methylcyclopentane;methyl N-(4-fluorophenyl)-3-[(2-morpholin-4-yl-2-oxoethoxy)carbonylamino]-2-oxobutanimidate is sourced from PubChem (CID 143134053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).