ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C23H31FO4S — CID 130438953

IUPACditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CSc2ccc(F)cc2)C[C@H]2[C@H](C(=O)OC(C)(C)C)[C@H]21
InChIInChI=1S/C23H31FO4S/c1-22(2,3)27-20(25)17-13(12-29-15-9-7-14(24)8-10-15)11-16-18(17)19(16)21(26)28-23(4,5)6/h7-10,13,16-19H,11-12H2,1-6H3/t13-,16+,17+,18+,19-/m0/s1
InChIKeyJLVRTOAXWUKHAW-LDFOPSEGSA-N
MW422.56 g/mol
LogP5.10
Rot. Bonds5

About ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 130438953) has the molecular formula C23H31FO4S and a molecular weight of 422.56 g/mol. Its IUPAC name is ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID130438953
Molecular FormulaC23H31FO4S
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Nameditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CSc2ccc(F)cc2)C[C@H]2[C@H](C(=O)OC(C)(C)C)[C@H]21
InChIInChI=1S/C23H31FO4S/c1-22(2,3)27-20(25)17-13(12-29-15-9-7-14(24)8-10-15)11-16-18(17)19(16)21(26)28-23(4,5)6/h7-10,13,16-19H,11-12H2,1-6H3/t13-,16+,17+,18+,19-/m0/s1
InChIKeyJLVRTOAXWUKHAW-LDFOPSEGSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 130438953) is ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](CSc2ccc(F)cc2)C[C@H]2[C@H](C(=O)OC(C)(C)C)[C@H]21.
What is the InChIKey of ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is JLVRTOAXWUKHAW-LDFOPSEGSA-N. The full InChI is InChI=1S/C23H31FO4S/c1-22(2,3)27-20(25)17-13(12-29-15-9-7-14(24)8-10-15)11-16-18(17)19(16)21(26)28-23(4,5)6/h7-10,13,16-19H,11-12H2,1-6H3/t13-,16+,17+,18+,19-/m0/s1.
What are the key properties of ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 422.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 130438953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).