cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

C13H19N3O4 — CID 106394700

IUPACcis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCC1C[C@H](C(=O)NCCc2ncno2)[C@H](C(=O)O)C1
InChIInChI=1S/C13H19N3O4/c1-2-8-5-9(10(6-8)13(18)19)12(17)14-4-3-11-15-7-16-20-11/h7-10H,2-6H2,1H3,(H,14,17)(H,18,19)/t8?,9-,10+/m0/s1
InChIKeyZLZRPMPITNSTQR-CBMCFHRWSA-N
MW281.31 g/mol
LogP0.87
Rot. Bonds6

About cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 106394700) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID106394700
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namecis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCC1C[C@H](C(=O)NCCc2ncno2)[C@H](C(=O)O)C1
InChIInChI=1S/C13H19N3O4/c1-2-8-5-9(10(6-8)13(18)19)12(17)14-4-3-11-15-7-16-20-11/h7-10H,2-6H2,1H3,(H,14,17)(H,18,19)/t8?,9-,10+/m0/s1
InChIKeyZLZRPMPITNSTQR-CBMCFHRWSA-N
XLogP0.87
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (CID 106394700) is cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is CCC1C[C@H](C(=O)NCCc2ncno2)[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is ZLZRPMPITNSTQR-CBMCFHRWSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-8-5-9(10(6-8)13(18)19)12(17)14-4-3-11-15-7-16-20-11/h7-10H,2-6H2,1H3,(H,14,17)(H,18,19)/t8?,9-,10+/m0/s1.
What are the key properties of cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-ethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106394700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).