cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid

C14H20F3NO4 — CID 164630157

IUPACcis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(CC[C@H]1CC[C@@H](C(F)(F)F)O1)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H20F3NO4/c15-14(16,17)11-6-4-8(22-11)5-7-12(19)18-10-3-1-2-9(10)13(20)21/h8-11H,1-7H2,(H,18,19)(H,20,21)/t8-,9-,10+,11+/m1/s1
InChIKeyZDXJVRBMXXISDU-ZNSHCXBVSA-N
MW323.31 g/mol
LogP2.25
Rot. Bonds5

About cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 164630157) has the molecular formula C14H20F3NO4 and a molecular weight of 323.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID164630157
Molecular FormulaC14H20F3NO4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Namecis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(CC[C@H]1CC[C@@H](C(F)(F)F)O1)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H20F3NO4/c15-14(16,17)11-6-4-8(22-11)5-7-12(19)18-10-3-1-2-9(10)13(20)21/h8-11H,1-7H2,(H,18,19)(H,20,21)/t8-,9-,10+,11+/m1/s1
InChIKeyZDXJVRBMXXISDU-ZNSHCXBVSA-N
XLogP2.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid (CID 164630157) is cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid is O=C(CC[C@H]1CC[C@@H](C(F)(F)F)O1)N[C@H]1CCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is ZDXJVRBMXXISDU-ZNSHCXBVSA-N. The full InChI is InChI=1S/C14H20F3NO4/c15-14(16,17)11-6-4-8(22-11)5-7-12(19)18-10-3-1-2-9(10)13(20)21/h8-11H,1-7H2,(H,18,19)(H,20,21)/t8-,9-,10+,11+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 323.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[(2R,5S)-5-(trifluoromethyl)oxolan-2-yl]propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 164630157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).