diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C26H34N2O7 — CID 142165132

IUPACdiethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2C(=CC(=O)NCc3ccccc3)CC(NC(=O)OC(C)(C)C)(C(=O)OCC)C12
InChIInChI=1S/C26H34N2O7/c1-6-33-22(30)20-19-17(13-18(29)27-15-16-11-9-8-10-12-16)14-26(21(19)20,23(31)34-7-2)28-24(32)35-25(3,4)5/h8-13,19-21H,6-7,14-15H2,1-5H3,(H,27,29)(H,28,32)
InChIKeyGCQPBEIPFIHTMG-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.88
Rot. Bonds8

About diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 142165132) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID142165132
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Namediethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2C(=CC(=O)NCc3ccccc3)CC(NC(=O)OC(C)(C)C)(C(=O)OCC)C12
InChIInChI=1S/C26H34N2O7/c1-6-33-22(30)20-19-17(13-18(29)27-15-16-11-9-8-10-12-16)14-26(21(19)20,23(31)34-7-2)28-24(32)35-25(3,4)5/h8-13,19-21H,6-7,14-15H2,1-5H3,(H,27,29)(H,28,32)
InChIKeyGCQPBEIPFIHTMG-UHFFFAOYSA-N
XLogP2.88
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 86691272
diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 86691262
diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90850940
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 163421375
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123769381
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123762418
diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 57106562
ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58667063
diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 15479120
ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68669208
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 142165132) is diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)C1C2C(=CC(=O)NCc3ccccc3)CC(NC(=O)OC(C)(C)C)(C(=O)OCC)C12.
What is the InChIKey of diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is GCQPBEIPFIHTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-6-33-22(30)20-19-17(13-18(29)27-15-16-11-9-8-10-12-16)14-26(21(19)20,23(31)34-7-2)28-24(32)35-25(3,4)5/h8-13,19-21H,6-7,14-15H2,1-5H3,(H,27,29)(H,28,32).
What are the key properties of diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 486.57 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 142165132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).