acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane

C51H73F3N4O9 — CID 158742337

IUPACacetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane
SMILESC.C.CC#N.CC(=O)O.CCOC(=O)C1=C(NCc2ccc(F)cc2)CCC1.CCOC(=O)C1CCCC1=O.CCOC(=O)C1CCCC1NCc1ccc(F)cc1.NCc1ccc(F)cc1
InChIInChI=1S/C15H20FNO2.C15H18FNO2.C8H12O3.C7H8FN.C2H3N.C2H4O2.2CH4/c2*1-2-19-15(18)13-4-3-5-14(13)17-10-11-6-8-12(16)9-7-11;1-2-11-8(10)6-4-3-5-7(6)9;8-7-3-1-6(5-9)2-4-7;1-2-3;1-2(3)4;;/h6-9,13-14,17H,2-5,10H2,1H3;6-9,17H,2-5,10H2,1H3;6H,2-5H2,1H3;1-4H,5,9H2;1H3;1H3,(H,3,4);2*1H4
InChIKeySKWDBFNIJVSLAR-UHFFFAOYSA-N
MW943.16 g/mol
LogP9.66
Rot. Bonds13

About acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane

acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane (PubChem CID 158742337) has the molecular formula C51H73F3N4O9 and a molecular weight of 943.16 g/mol. Its IUPAC name is acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane.

Molecular Properties

Compound Nameacetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane
PubChem CID158742337
Molecular FormulaC51H73F3N4O9
Molecular Weight943.16 g/mol
Exact Mass942.53
IUPAC Nameacetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane
SMILESC.C.CC#N.CC(=O)O.CCOC(=O)C1=C(NCc2ccc(F)cc2)CCC1.CCOC(=O)C1CCCC1=O.CCOC(=O)C1CCCC1NCc1ccc(F)cc1.NCc1ccc(F)cc1
InChIInChI=1S/C15H20FNO2.C15H18FNO2.C8H12O3.C7H8FN.C2H3N.C2H4O2.2CH4/c2*1-2-19-15(18)13-4-3-5-14(13)17-10-11-6-8-12(16)9-7-11;1-2-11-8(10)6-4-3-5-7(6)9;8-7-3-1-6(5-9)2-4-7;1-2-3;1-2(3)4;;/h6-9,13-14,17H,2-5,10H2,1H3;6-9,17H,2-5,10H2,1H3;6H,2-5H2,1H3;1-4H,5,9H2;1H3;1H3,(H,3,4);2*1H4
InChIKeySKWDBFNIJVSLAR-UHFFFAOYSA-N
XLogP9.66
TPSA207.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.16
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane?
The IUPAC name of acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane (CID 158742337) is acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane.
What is the SMILES notation for acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane?
The canonical SMILES for acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane is C.C.CC#N.CC(=O)O.CCOC(=O)C1=C(NCc2ccc(F)cc2)CCC1.CCOC(=O)C1CCCC1=O.CCOC(=O)C1CCCC1NCc1ccc(F)cc1.NCc1ccc(F)cc1.
What is the InChIKey of acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane?
The InChIKey is SKWDBFNIJVSLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2.C15H18FNO2.C8H12O3.C7H8FN.C2H3N.C2H4O2.2CH4/c2*1-2-19-15(18)13-4-3-5-14(13)17-10-11-6-8-12(16)9-7-11;1-2-11-8(10)6-4-3-5-7(6)9;8-7-3-1-6(5-9)2-4-7;1-2-3;1-2(3)4;;/h6-9,13-14,17H,2-5,10H2,1H3;6-9,17H,2-5,10H2,1H3;6H,2-5H2,1H3;1-4H,5,9H2;1H3;1H3,(H,3,4);2*1H4.
What are the key properties of acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane?
acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane has a molecular weight of 943.16 g/mol, XLogP of 9.66, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane is sourced from PubChem (CID 158742337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).