ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate

C25H32F2O3Si — CID 59721602

IUPACethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(F)F
InChIInChI=1S/C25H32F2O3Si/c1-6-29-23(28)22-21(25(22,26)27)17-18(2)30-31(24(3,4)5,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-22H,6,17H2,1-5H3/t18-,21?,22?/m0/s1
InChIKeyVBDSBIURVWJKMJ-XTWGIRIWSA-N
MW446.61 g/mol
LogP4.79
Rot. Bonds8

About ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate

ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate (PubChem CID 59721602) has the molecular formula C25H32F2O3Si and a molecular weight of 446.61 g/mol. Its IUPAC name is ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate
PubChem CID59721602
Molecular FormulaC25H32F2O3Si
Molecular Weight446.61 g/mol
Exact Mass446.21
IUPAC Nameethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(F)F
InChIInChI=1S/C25H32F2O3Si/c1-6-29-23(28)22-21(25(22,26)27)17-18(2)30-31(24(3,4)5,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-22H,6,17H2,1-5H3/t18-,21?,22?/m0/s1
InChIKeyVBDSBIURVWJKMJ-XTWGIRIWSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate (CID 59721602) is ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate is CCOC(=O)C1C(C[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(F)F.
What is the InChIKey of ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is VBDSBIURVWJKMJ-XTWGIRIWSA-N. The full InChI is InChI=1S/C25H32F2O3Si/c1-6-29-23(28)22-21(25(22,26)27)17-18(2)30-31(24(3,4)5,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-22H,6,17H2,1-5H3/t18-,21?,22?/m0/s1.
What are the key properties of ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate?
ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 446.61 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 59721602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).