tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride

C72H85ClF18N4O18 — CID 163789703

IUPACtert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride
SMILESC=CCC(O)(C(=O)OCC)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)NN)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)O)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)OCC)C(F)(F)F.CCOC(=O)C(=O)C(F)(F)F.Cl
InChIInChI=1S/C18H23F3N2O4.C15H17F3O3.C13H15F3N2O2.C13H13F3O3.C8H11F3O3.C5H5F3O3.ClH/c1-5-11-17(18(19,20)21,26-12-13-9-7-6-8-10-13)14(24)22-23-15(25)27-16(2,3)4;1-3-10-14(15(16,17)18,13(19)20-4-2)21-11-12-8-6-5-7-9-12;1-2-8-12(11(19)18-17,13(14,15)16)20-9-10-6-4-3-5-7-10;1-2-8-12(11(17)18,13(14,15)16)19-9-10-6-4-3-5-7-10;1-3-5-7(13,8(9,10)11)6(12)14-4-2;1-2-11-4(10)3(9)5(6,7)8;/h5-10H,1,11-12H2,2-4H3,(H,22,24)(H,23,25);3,5-9H,1,4,10-11H2,2H3;2-7H,1,8-9,17H2,(H,18,19);2-7H,1,8-9H2,(H,17,18);3,13H,1,4-5H2,2H3;2H2,1H3;1H
InChIKeyWTCSZBRWCOSHND-UHFFFAOYSA-N
MW1671.90 g/mol
LogP15.04
Rot. Bonds31

About tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride

tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride (PubChem CID 163789703) has the molecular formula C72H85ClF18N4O18 and a molecular weight of 1671.90 g/mol. Its IUPAC name is tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride
PubChem CID163789703
Molecular FormulaC72H85ClF18N4O18
Molecular Weight1671.90 g/mol
Exact Mass1670.53
IUPAC Nametert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride
SMILESC=CCC(O)(C(=O)OCC)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)NN)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)O)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)OCC)C(F)(F)F.CCOC(=O)C(=O)C(F)(F)F.Cl
InChIInChI=1S/C18H23F3N2O4.C15H17F3O3.C13H15F3N2O2.C13H13F3O3.C8H11F3O3.C5H5F3O3.ClH/c1-5-11-17(18(19,20)21,26-12-13-9-7-6-8-10-13)14(24)22-23-15(25)27-16(2,3)4;1-3-10-14(15(16,17)18,13(19)20-4-2)21-11-12-8-6-5-7-9-12;1-2-8-12(11(19)18-17,13(14,15)16)20-9-10-6-4-3-5-7-10;1-2-8-12(11(17)18,13(14,15)16)19-9-10-6-4-3-5-7-10;1-3-5-7(13,8(9,10)11)6(12)14-4-2;1-2-11-4(10)3(9)5(6,7)8;/h5-10H,1,11-12H2,2-4H3,(H,22,24)(H,23,25);3,5-9H,1,4,10-11H2,2H3;2-7H,1,8-9,17H2,(H,18,19);2-7H,1,8-9H2,(H,17,18);3,13H,1,4-5H2,2H3;2H2,1H3;1H
InChIKeyWTCSZBRWCOSHND-UHFFFAOYSA-N
XLogP15.04
TPSA312.97 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001671.90
LogP ≤ 515.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
CID 162772727
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide
CID 163434714
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate
CID 122367679
benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 154955613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride?
The IUPAC name of tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride (CID 163789703) is tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride.
What is the SMILES notation for tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride?
The canonical SMILES for tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride is C=CCC(O)(C(=O)OCC)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)NN)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)O)C(F)(F)F.C=CCC(OCc1ccccc1)(C(=O)OCC)C(F)(F)F.CCOC(=O)C(=O)C(F)(F)F.Cl.
What is the InChIKey of tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride?
The InChIKey is WTCSZBRWCOSHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4.C15H17F3O3.C13H15F3N2O2.C13H13F3O3.C8H11F3O3.C5H5F3O3.ClH/c1-5-11-17(18(19,20)21,26-12-13-9-7-6-8-10-13)14(24)22-23-15(25)27-16(2,3)4;1-3-10-14(15(16,17)18,13(19)20-4-2)21-11-12-8-6-5-7-9-12;1-2-8-12(11(19)18-17,13(14,15)16)20-9-10-6-4-3-5-7-10;1-2-8-12(11(17)18,13(14,15)16)19-9-10-6-4-3-5-7-10;1-3-5-7(13,8(9,10)11)6(12)14-4-2;1-2-11-4(10)3(9)5(6,7)8;/h5-10H,1,11-12H2,2-4H3,(H,22,24)(H,23,25);3,5-9H,1,4,10-11H2,2H3;2-7H,1,8-9,17H2,(H,18,19);2-7H,1,8-9H2,(H,17,18);3,13H,1,4-5H2,2H3;2H2,1H3;1H.
What are the key properties of tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride?
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride has a molecular weight of 1671.90 g/mol, XLogP of 15.04, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride is sourced from PubChem (CID 163789703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).