ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

C41H61F6N3O13S2 — CID 161448199

IUPACethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCOC(=O)[C@H](CC1CC=C(C)CC1)NC(=O)OC(C)(C)C.CCOC(=O)[C@H](CC1CCC(=O)CC1)NC(=O)OC(C)(C)C.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H29NO4.C16H27NO5.C8H5F6NO4S2/c1-6-21-15(19)14(18-16(20)22-17(3,4)5)11-13-9-7-12(2)8-10-13;1-5-21-14(19)13(17-15(20)22-16(2,3)4)10-11-6-8-12(18)9-7-11;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14/h7,13-14H,6,8-11H2,1-5H3,(H,18,20);11,13H,5-10H2,1-4H3,(H,17,20);1-5H/t13?,14-;13-;/m00./s1
InChIKeyWAEFQXYFUUNOFQ-GFBKJNAJSA-N
MW982.07 g/mol
LogP8.36
Rot. Bonds13

About ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 161448199) has the molecular formula C41H61F6N3O13S2 and a molecular weight of 982.07 g/mol. Its IUPAC name is ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Nameethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID161448199
Molecular FormulaC41H61F6N3O13S2
Molecular Weight982.07 g/mol
Exact Mass981.36
IUPAC Nameethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCOC(=O)[C@H](CC1CC=C(C)CC1)NC(=O)OC(C)(C)C.CCOC(=O)[C@H](CC1CCC(=O)CC1)NC(=O)OC(C)(C)C.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H29NO4.C16H27NO5.C8H5F6NO4S2/c1-6-21-15(19)14(18-16(20)22-17(3,4)5)11-13-9-7-12(2)8-10-13;1-5-21-14(19)13(17-15(20)22-16(2,3)4)10-11-6-8-12(18)9-7-11;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14/h7,13-14H,6,8-11H2,1-5H3,(H,18,20);11,13H,5-10H2,1-4H3,(H,17,20);1-5H/t13?,14-;13-;/m00./s1
InChIKeyWAEFQXYFUUNOFQ-GFBKJNAJSA-N
XLogP8.36
TPSA217.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.07
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 161448199) is ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is CCOC(=O)[C@H](CC1CC=C(C)CC1)NC(=O)OC(C)(C)C.CCOC(=O)[C@H](CC1CCC(=O)CC1)NC(=O)OC(C)(C)C.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is WAEFQXYFUUNOFQ-GFBKJNAJSA-N. The full InChI is InChI=1S/C17H29NO4.C16H27NO5.C8H5F6NO4S2/c1-6-21-15(19)14(18-16(20)22-17(3,4)5)11-13-9-7-12(2)8-10-13;1-5-21-14(19)13(17-15(20)22-16(2,3)4)10-11-6-8-12(18)9-7-11;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14/h7,13-14H,6,8-11H2,1-5H3,(H,18,20);11,13H,5-10H2,1-4H3,(H,17,20);1-5H/t13?,14-;13-;/m00./s1.
What are the key properties of ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 982.07 g/mol, XLogP of 8.36, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-methylcyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 161448199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).