(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid

C16H18N2O4 — CID 95766784

IUPAC(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-11(22-14-8-3-2-6-12(14)10-17)15(19)18-9-5-4-7-13(18)16(20)21/h2-3,6,8,11,13H,4-5,7,9H2,1H3,(H,20,21)/t11-,13-/m0/s1
InChIKeyBYVCHBJBNKBQON-AAEUAGOBSA-N
MW302.33 g/mol
LogP1.79
Rot. Bonds4

About (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid

(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid (PubChem CID 95766784) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
PubChem CID95766784
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-11(22-14-8-3-2-6-12(14)10-17)15(19)18-9-5-4-7-13(18)16(20)21/h2-3,6,8,11,13H,4-5,7,9H2,1H3,(H,20,21)/t11-,13-/m0/s1
InChIKeyBYVCHBJBNKBQON-AAEUAGOBSA-N
XLogP1.79
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2R)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766785
2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887926
2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196203
1-[2-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239889
2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 66291798
2-[(2R)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 94069919
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
(2S)-1-[2-(3-fluorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 66263133
(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 119176168
cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120677894

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid (CID 95766784) is (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid is C[C@H](Oc1ccccc1C#N)C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is BYVCHBJBNKBQON-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(22-14-8-3-2-6-12(14)10-17)15(19)18-9-5-4-7-13(18)16(20)21/h2-3,6,8,11,13H,4-5,7,9H2,1H3,(H,20,21)/t11-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid?
(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 95766784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).