cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid

C13H18F3NO4 — CID 143085662

IUPACcis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C13H18F3NO4/c14-13(15,16)12(20)17(9-3-5-21-6-4-9)10-2-1-8(7-10)11(18)19/h8-10H,1-7H2,(H,18,19)/t8-,10+/m0/s1
InChIKeyZDHMFYSJTQEMRI-WCBMZHEXSA-N
MW309.28 g/mol
LogP1.81
Rot. Bonds3

About cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 143085662) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid
PubChem CID143085662
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Namecis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C13H18F3NO4/c14-13(15,16)12(20)17(9-3-5-21-6-4-9)10-2-1-8(7-10)11(18)19/h8-10H,1-7H2,(H,18,19)/t8-,10+/m0/s1
InChIKeyZDHMFYSJTQEMRI-WCBMZHEXSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid (CID 143085662) is cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](N(C(=O)C(F)(F)F)C2CCOCC2)C1.
What is the InChIKey of cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is ZDHMFYSJTQEMRI-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H18F3NO4/c14-13(15,16)12(20)17(9-3-5-21-6-4-9)10-2-1-8(7-10)11(18)19/h8-10H,1-7H2,(H,18,19)/t8-,10+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 143085662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).