cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid

C16H18N2O4 — CID 120677894

IUPACcis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(Oc1ccccc1C#N)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H18N2O4/c1-10(22-14-5-3-2-4-12(14)9-17)15(19)18-13-7-6-11(8-13)16(20)21/h2-5,10-11,13H,6-8H2,1H3,(H,18,19)(H,20,21)/t10?,11-,13+/m1/s1
InChIKeyWYYDOCRNXDYUNZ-ZNVNOEFISA-N
MW302.33 g/mol
LogP1.70
Rot. Bonds5

About cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 120677894) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID120677894
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namecis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(Oc1ccccc1C#N)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H18N2O4/c1-10(22-14-5-3-2-4-12(14)9-17)15(19)18-13-7-6-11(8-13)16(20)21/h2-5,10-11,13H,6-8H2,1H3,(H,18,19)(H,20,21)/t10?,11-,13+/m1/s1
InChIKeyWYYDOCRNXDYUNZ-ZNVNOEFISA-N
XLogP1.70
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230368
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678358
(2R)-2-(2-cyanophenoxy)-N-[(1S,2S)-2-(2-methoxyphenyl)cyclopropyl]propanamide
CID 100839950
2-(2-cyanophenoxy)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide
CID 110903565
cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675875
(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766784
(2S)-1-[(2R)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766785
2-(4-amino-2-cyanophenoxy)-N-cyclopropylpropanamide
CID 61269208
2-(2-cyanophenoxy)-N',N'-diphenylpropanehydrazide
CID 46597620
3-[2-(3-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032691
cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120674983

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid (CID 120677894) is cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid is CC(Oc1ccccc1C#N)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is WYYDOCRNXDYUNZ-ZNVNOEFISA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10(22-14-5-3-2-4-12(14)9-17)15(19)18-13-7-6-11(8-13)16(20)21/h2-5,10-11,13H,6-8H2,1H3,(H,18,19)(H,20,21)/t10?,11-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).