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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-morpholin-4-yl-2-oxoethyl) N-[1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]carbamate
CID 143134052
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-morpholin-4-ylethanone
CID 81348384
2-[4-[(4-fluorophenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 5173161
2-(4-fluorophenoxy)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]acetamide
CID 94822842
ethane;methylcyclohexane;(2-oxo-2-piperidin-1-ylethyl) N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamate
CID 143134062
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-1-morpholin-4-ylethanone
CID 63368114
[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555150
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
(2-morpholin-4-yl-2-oxoethyl) 2-fluorobenzoate
CID 4287540
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 23762160
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-1-morpholin-4-ylethanone
CID 63365946

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).