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

C23H30F2O5 — CID 70034242

IUPACtrans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C(=O)O)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1
InChIInChI=1S/C23H30F2O5/c1-20(2,3)21(18(26)27)11-10-17(14-21)30-19(28)23(29,15-7-5-4-6-8-15)16-9-12-22(24,25)13-16/h4-8,16-17,29H,9-14H2,1-3H3,(H,26,27)/t16-,17-,21+,23+/m1/s1
InChIKeyJGCSIEOKIKNMQX-RVLCIERPSA-N
MW424.48 g/mol
LogP4.52
Rot. Bonds5

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

trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid (PubChem CID 70034242) has the molecular formula C23H30F2O5 and a molecular weight of 424.48 g/mol. Its IUPAC name is trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
PubChem CID70034242
Molecular FormulaC23H30F2O5
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Nametrans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C(=O)O)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1
InChIInChI=1S/C23H30F2O5/c1-20(2,3)21(18(26)27)11-10-17(14-21)30-19(28)23(29,15-7-5-4-6-8-15)16-9-12-22(24,25)13-16/h4-8,16-17,29H,9-14H2,1-3H3,(H,26,27)/t16-,17-,21+,23+/m1/s1
InChIKeyJGCSIEOKIKNMQX-RVLCIERPSA-N
XLogP4.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid (CID 70034242) is trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid is CC(C)(C)[C@@]1(C(=O)O)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1.
What is the InChIKey of trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid?
The InChIKey is JGCSIEOKIKNMQX-RVLCIERPSA-N. The full InChI is InChI=1S/C23H30F2O5/c1-20(2,3)21(18(26)27)11-10-17(14-21)30-19(28)23(29,15-7-5-4-6-8-15)16-9-12-22(24,25)13-16/h4-8,16-17,29H,9-14H2,1-3H3,(H,26,27)/t16-,17-,21+,23+/m1/s1.
What are the key properties of trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid?
trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 70034242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).