1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate

C21H28O7 — CID 178171667

IUPAC1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate
SMILESCCOC(=O)C/C(C(=O)OCC)=C(/OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28O7/c1-6-25-17(22)13-16(19(23)26-7-2)18(20(24)28-21(3,4)5)27-14-15-11-9-8-10-12-15/h8-12H,6-7,13-14H2,1-5H3/b18-16-
InChIKeyIRONBYMPNKDKNO-VLGSPTGOSA-N
MW392.45 g/mol
LogP3.32
Rot. Bonds9

About 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate

1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate (PubChem CID 178171667) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate
PubChem CID178171667
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate
SMILESCCOC(=O)C/C(C(=O)OCC)=C(/OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28O7/c1-6-25-17(22)13-16(19(23)26-7-2)18(20(24)28-21(3,4)5)27-14-15-11-9-8-10-12-15/h8-12H,6-7,13-14H2,1-5H3/b18-16-
InChIKeyIRONBYMPNKDKNO-VLGSPTGOSA-N
XLogP3.32
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate
CID 86074965
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate (CID 178171667) is 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate is CCOC(=O)C/C(C(=O)OCC)=C(/OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate?
The InChIKey is IRONBYMPNKDKNO-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H28O7/c1-6-25-17(22)13-16(19(23)26-7-2)18(20(24)28-21(3,4)5)27-14-15-11-9-8-10-12-15/h8-12H,6-7,13-14H2,1-5H3/b18-16-.
What are the key properties of 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate?
1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate has a molecular weight of 392.45 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 178171667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).