diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C20H27NO5 — CID 66902295

IUPACdiethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2C(O)C[C@@](N[C@H](C)c3ccccc3)(C(=O)OCC)C12
InChIInChI=1S/C20H27NO5/c1-4-25-18(23)16-15-14(22)11-20(17(15)16,19(24)26-5-2)21-12(3)13-9-7-6-8-10-13/h6-10,12,14-17,21-22H,4-5,11H2,1-3H3/t12-,14?,15?,16?,17?,20+/m1/s1
InChIKeyCVUBQBDMUWIYOY-LCDFWNGXSA-N
MW361.44 g/mol
LogP1.83
Rot. Bonds7

About diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 66902295) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID66902295
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namediethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2C(O)C[C@@](N[C@H](C)c3ccccc3)(C(=O)OCC)C12
InChIInChI=1S/C20H27NO5/c1-4-25-18(23)16-15-14(22)11-20(17(15)16,19(24)26-5-2)21-12(3)13-9-7-6-8-10-13/h6-10,12,14-17,21-22H,4-5,11H2,1-3H3/t12-,14?,15?,16?,17?,20+/m1/s1
InChIKeyCVUBQBDMUWIYOY-LCDFWNGXSA-N
XLogP1.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
CID 66902605
6-O-ethenyl 2-O-ethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712868
ethyl 3-methyl-1-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate
CID 15577140
ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
CID 59712916
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59205464
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
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90917225
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712869

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 66902295) is diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)C1C2C(O)C[C@@](N[C@H](C)c3ccccc3)(C(=O)OCC)C12.
What is the InChIKey of diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is CVUBQBDMUWIYOY-LCDFWNGXSA-N. The full InChI is InChI=1S/C20H27NO5/c1-4-25-18(23)16-15-14(22)11-20(17(15)16,19(24)26-5-2)21-12(3)13-9-7-6-8-10-13/h6-10,12,14-17,21-22H,4-5,11H2,1-3H3/t12-,14?,15?,16?,17?,20+/m1/s1.
What are the key properties of diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 66902295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).