trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate

C23H30F2O5 — CID 70035953

IUPACtrans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H](OC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1
InChIInChI=1S/C23H30F2O5/c1-21(2,3)30-19(26)15-9-10-18(13-15)29-20(27)23(28,16-7-5-4-6-8-16)17-11-12-22(24,25)14-17/h4-8,15,17-18,28H,9-14H2,1-3H3/t15-,17-,18-,23+/m1/s1
InChIKeyGOHZZWRDHBCXGC-OMGHFUJISA-N
MW424.48 g/mol
LogP4.36
Rot. Bonds5

About trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate

trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate (PubChem CID 70035953) has the molecular formula C23H30F2O5 and a molecular weight of 424.48 g/mol. Its IUPAC name is trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate
PubChem CID70035953
Molecular FormulaC23H30F2O5
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Nametrans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H](OC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1
InChIInChI=1S/C23H30F2O5/c1-21(2,3)30-19(26)15-9-10-18(13-15)29-20(27)23(28,16-7-5-4-6-8-16)17-11-12-22(24,25)14-17/h4-8,15,17-18,28H,9-14H2,1-3H3/t15-,17-,18-,23+/m1/s1
InChIKeyGOHZZWRDHBCXGC-OMGHFUJISA-N
XLogP4.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate (CID 70035953) is trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@@H](OC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1.
What is the InChIKey of trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate?
The InChIKey is GOHZZWRDHBCXGC-OMGHFUJISA-N. The full InChI is InChI=1S/C23H30F2O5/c1-21(2,3)30-19(26)15-9-10-18(13-15)29-20(27)23(28,16-7-5-4-6-8-16)17-11-12-22(24,25)14-17/h4-8,15,17-18,28H,9-14H2,1-3H3/t15-,17-,18-,23+/m1/s1.
What are the key properties of trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate?
trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 70035953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).