ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate

C19H25FO2 — CID 58403702

IUPACethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate
SMILESCCOC(=O)[C@]1(C[C@H](C)c2ccccc2)C[C@@H](F)[C@H]2[C@H](C)[C@H]21
InChIInChI=1S/C19H25FO2/c1-4-22-18(21)19(11-15(20)16-13(3)17(16)19)10-12(2)14-8-6-5-7-9-14/h5-9,12-13,15-17H,4,10-11H2,1-3H3/t12-,13-,15+,16+,17+,19+/m0/s1
InChIKeyDGHMRDTUCHEUSO-MGVUDIAJSA-N
MW304.40 g/mol
LogP4.35
Rot. Bonds5

About ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate

ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58403702) has the molecular formula C19H25FO2 and a molecular weight of 304.40 g/mol. Its IUPAC name is ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58403702
Molecular FormulaC19H25FO2
Molecular Weight304.40 g/mol
Exact Mass304.18
IUPAC Nameethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate
SMILESCCOC(=O)[C@]1(C[C@H](C)c2ccccc2)C[C@@H](F)[C@H]2[C@H](C)[C@H]21
InChIInChI=1S/C19H25FO2/c1-4-22-18(21)19(11-15(20)16-13(3)17(16)19)10-12(2)14-8-6-5-7-9-14/h5-9,12-13,15-17H,4,10-11H2,1-3H3/t12-,13-,15+,16+,17+,19+/m0/s1
InChIKeyDGHMRDTUCHEUSO-MGVUDIAJSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Santalol, benzeneacetate
CID 73557527
9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
2-[2-(4-Fluorophenyl)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 24945240
2-[3-(4-Fluorophenyl)-3-bicyclo[3.2.1]octanyl]acetic acid
CID 24945242
3-Phenyl-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44332279
3-(4-Fluoro-phenyl)-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44332309
Santalol, phenylacetate
CID 121596001
Methyl 1-methyl-2,2-diphenylcyclopropanecarboxylate
CID 228911
ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
CID 3011497
Ethyl 2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 14663766
(2Z)-2-Methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-YL}pent-2-EN-1-YL 2-phenylacetate
CID 131751268

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate (CID 58403702) is ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate is CCOC(=O)[C@]1(C[C@H](C)c2ccccc2)C[C@@H](F)[C@H]2[C@H](C)[C@H]21.
What is the InChIKey of ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is DGHMRDTUCHEUSO-MGVUDIAJSA-N. The full InChI is InChI=1S/C19H25FO2/c1-4-22-18(21)19(11-15(20)16-13(3)17(16)19)10-12(2)14-8-6-5-7-9-14/h5-9,12-13,15-17H,4,10-11H2,1-3H3/t12-,13-,15+,16+,17+,19+/m0/s1.
What are the key properties of ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate?
ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 304.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58403702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).