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

C20H24FNO4 — CID 59712868

IUPAC6-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
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](N[C@H](C)c1ccccc1)(C(=O)OCC)C[C@H]2F
InChIInChI=1S/C20H24FNO4/c1-4-25-18(23)16-15-14(21)11-20(17(15)16,19(24)26-5-2)22-12(3)13-9-7-6-8-10-13/h4,6-10,12,14-17,22H,1,5,11H2,2-3H3/t12-,14-,15+,16+,17+,20+/m1/s1
InChIKeyNVTVDSMQHTYTFD-ZJRBYUDRSA-N
MW361.41 g/mol
LogP2.93
Rot. Bonds7

About 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

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 (PubChem CID 59712868) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59712868
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name6-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
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](N[C@H](C)c1ccccc1)(C(=O)OCC)C[C@H]2F
InChIInChI=1S/C20H24FNO4/c1-4-25-18(23)16-15-14(21)11-20(17(15)16,19(24)26-5-2)22-12(3)13-9-7-6-8-10-13/h4,6-10,12,14-17,22H,1,5,11H2,2-3H3/t12-,14-,15+,16+,17+,20+/m1/s1
InChIKeyNVTVDSMQHTYTFD-ZJRBYUDRSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,4S,5R,6S)-2-amino-4-(benzylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 60096194
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945217
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
CID 134954681
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3,5-diphenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957509
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957510
6-O-ethenyl 2-O-ethyl (1R,2S,4S,5R,6R)-4-fluoro-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59205465
Ethyl 2-[((1R)-1-phenylethyl)amino](2S,4R,6R)-2-(ethoxycarbonyl)4-fluorobicyclo[3.1.0]hexane-6-carboxylate
CID 66902736
Ethyl 2-[((1R)-1-phenylethyl)amino](2S,4S,6R)-2-(ethoxycarbonyl)-4-fluorobicyclo[3.1.0]hexane-6-carboxylate
CID 68009221
Diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[3-(trifluoromethyl)benzoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 69933596
diethyl (6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[3-(trifluoromethyl)benzoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 69933598
Diethyl 4-[(4-fluorobenzoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 69933700

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=COC(=O)[C@H]1[C@H]2[C@@H]1[C@](N[C@H](C)c1ccccc1)(C(=O)OCC)C[C@H]2F.
What is the InChIKey of 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?
The InChIKey is NVTVDSMQHTYTFD-ZJRBYUDRSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-4-25-18(23)16-15-14(21)11-20(17(15)16,19(24)26-5-2)22-12(3)13-9-7-6-8-10-13/h4,6-10,12,14-17,22H,1,5,11H2,2-3H3/t12-,14-,15+,16+,17+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 361.41 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59712868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).