diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate

C21H25NO6 — CID 86691272

IUPACdiethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESC=C1C[C@@](NC(=O)OCc2ccccc2)(C(=O)OCC)[C@H]2[C@@H]1[C@@H]2C(=O)OCC
InChIInChI=1S/C21H25NO6/c1-4-26-18(23)16-15-13(3)11-21(17(15)16,19(24)27-5-2)22-20(25)28-12-14-9-7-6-8-10-14/h6-10,15-17H,3-5,11-12H2,1-2H3,(H,22,25)/t15-,16-,17-,21-/m0/s1
InChIKeyXFXBGQXNTKLSKT-IAGYGMIVSA-N
MW387.43 g/mol
LogP2.60
Rot. Bonds7

About diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 86691272) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID86691272
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namediethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESC=C1C[C@@](NC(=O)OCc2ccccc2)(C(=O)OCC)[C@H]2[C@@H]1[C@@H]2C(=O)OCC
InChIInChI=1S/C21H25NO6/c1-4-26-18(23)16-15-13(3)11-21(17(15)16,19(24)27-5-2)22-20(25)28-12-14-9-7-6-8-10-14/h6-10,15-17H,3-5,11-12H2,1-2H3,(H,22,25)/t15-,16-,17-,21-/m0/s1
InChIKeyXFXBGQXNTKLSKT-IAGYGMIVSA-N
XLogP2.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 86691262
diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 142165132
dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10617631
dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123769381

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 86691272) is diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate is C=C1C[C@@](NC(=O)OCc2ccccc2)(C(=O)OCC)[C@H]2[C@@H]1[C@@H]2C(=O)OCC.
What is the InChIKey of diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is XFXBGQXNTKLSKT-IAGYGMIVSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-26-18(23)16-15-13(3)11-21(17(15)16,19(24)27-5-2)22-20(25)28-12-14-9-7-6-8-10-14/h6-10,15-17H,3-5,11-12H2,1-2H3,(H,22,25)/t15-,16-,17-,21-/m0/s1.
What are the key properties of diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 387.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 86691272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).