methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C23H34N2O6 — CID 159332995

IUPACmethane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESC.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OC.COC(=O)C/N=C/c1ccccc1
InChIInChI=1S/C12H19NO4.C10H11NO2.CH4/c1-6-8-7-12(8,9(14)16-5)13-10(15)17-11(2,3)4;1-13-10(12)8-11-7-9-5-3-2-4-6-9;/h6,8H,1,7H2,2-5H3,(H,13,15);2-7H,8H2,1H3;1H4/b;11-7+;/t8-,12-;;/m1../s1
InChIKeyLFEMCNJSNUWCNK-ANPJCOKGSA-N
MW434.53 g/mol
LogP3.54
Rot. Bonds6

About methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 159332995) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID159332995
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Namemethane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESC.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OC.COC(=O)C/N=C/c1ccccc1
InChIInChI=1S/C12H19NO4.C10H11NO2.CH4/c1-6-8-7-12(8,9(14)16-5)13-10(15)17-11(2,3)4;1-13-10(12)8-11-7-9-5-3-2-4-6-9;/h6,8H,1,7H2,2-5H3,(H,13,15);2-7H,8H2,1H3;1H4/b;11-7+;/t8-,12-;;/m1../s1
InChIKeyLFEMCNJSNUWCNK-ANPJCOKGSA-N
XLogP3.54
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
CID 162040569
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
methyl 2-(benzylideneamino)acetate
CID 132550307
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
CID 159128312
CID 159128312
tert-butyl N-[(1S,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]carbamate;(1S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 157205452

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 159332995) is methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is C.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OC.COC(=O)C/N=C/c1ccccc1.
What is the InChIKey of methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is LFEMCNJSNUWCNK-ANPJCOKGSA-N. The full InChI is InChI=1S/C12H19NO4.C10H11NO2.CH4/c1-6-8-7-12(8,9(14)16-5)13-10(15)17-11(2,3)4;1-13-10(12)8-11-7-9-5-3-2-4-6-9;/h6,8H,1,7H2,2-5H3,(H,13,15);2-7H,8H2,1H3;1H4/b;11-7+;/t8-,12-;;/m1../s1.
What are the key properties of methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 159332995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).