1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate

C24H32ClNO8 — CID 164678459

IUPAC1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(C/C=C/C(=O)OC)(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C24H32ClNO8/c1-7-32-20(28)24(21(29)33-8-2,14-10-13-18(27)31-6)19(16-11-9-12-17(25)15-16)26-22(30)34-23(3,4)5/h9-13,15,19H,7-8,14H2,1-6H3,(H,26,30)/b13-10+/t19-/m1/s1
InChIKeyIBOTZSKVPJAZIF-YFPIXMDGSA-N
MW497.97 g/mol
LogP4.14
Rot. Bonds10

About 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate

1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate (PubChem CID 164678459) has the molecular formula C24H32ClNO8 and a molecular weight of 497.97 g/mol. Its IUPAC name is 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate
PubChem CID164678459
Molecular FormulaC24H32ClNO8
Molecular Weight497.97 g/mol
Exact Mass497.18
IUPAC Name1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(C/C=C/C(=O)OC)(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C24H32ClNO8/c1-7-32-20(28)24(21(29)33-8-2,14-10-13-18(27)31-6)19(16-11-9-12-17(25)15-16)26-22(30)34-23(3,4)5/h9-13,15,19H,7-8,14H2,1-6H3,(H,26,30)/b13-10+/t19-/m1/s1
InChIKeyIBOTZSKVPJAZIF-YFPIXMDGSA-N
XLogP4.14
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate with MolForge

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Related Compounds

1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate
CID 164678837
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
ethyl (E)-4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372247
ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372508
tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107250522
ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 44597263
(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 156758993
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate (CID 164678459) is 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate is CCOC(=O)C(C/C=C/C(=O)OC)(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate?
The InChIKey is IBOTZSKVPJAZIF-YFPIXMDGSA-N. The full InChI is InChI=1S/C24H32ClNO8/c1-7-32-20(28)24(21(29)33-8-2,14-10-13-18(27)31-6)19(16-11-9-12-17(25)15-16)26-22(30)34-23(3,4)5/h9-13,15,19H,7-8,14H2,1-6H3,(H,26,30)/b13-10+/t19-/m1/s1.
What are the key properties of 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate?
1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate has a molecular weight of 497.97 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 164678459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).