diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate

C17H18F3NO6 — CID 11349776

IUPACdiethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate
SMILESCCOC(=O)/C(NC(=O)OCc1ccccc1)=C(\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C17H18F3NO6/c1-3-25-14(22)12(17(18,19)20)13(15(23)26-4-2)21-16(24)27-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,21,24)/b13-12-
InChIKeyOWWPLFXKFHPWDM-SEYXRHQNSA-N
MW389.33 g/mol
LogP2.86
Rot. Bonds7

About diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate

diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate (PubChem CID 11349776) has the molecular formula C17H18F3NO6 and a molecular weight of 389.33 g/mol. Its IUPAC name is diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate
PubChem CID11349776
Molecular FormulaC17H18F3NO6
Molecular Weight389.33 g/mol
Exact Mass389.11
IUPAC Namediethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate
SMILESCCOC(=O)/C(NC(=O)OCc1ccccc1)=C(\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C17H18F3NO6/c1-3-25-14(22)12(17(18,19)20)13(15(23)26-4-2)21-16(24)27-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,21,24)/b13-12-
InChIKeyOWWPLFXKFHPWDM-SEYXRHQNSA-N
XLogP2.86
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate
CID 11439279
dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate
CID 143963074
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 67665243
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 2-[4-(phenylmethoxycarbonylcarbamoyl)phenyl]acetate
CID 70059375

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate (CID 11349776) is diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate is CCOC(=O)/C(NC(=O)OCc1ccccc1)=C(\C(=O)OCC)C(F)(F)F.
What is the InChIKey of diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate?
The InChIKey is OWWPLFXKFHPWDM-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H18F3NO6/c1-3-25-14(22)12(17(18,19)20)13(15(23)26-4-2)21-16(24)27-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,21,24)/b13-12-.
What are the key properties of diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate?
diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate has a molecular weight of 389.33 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate is sourced from PubChem (CID 11349776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).