3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid

C11H13N3O3 — CID 87886377

IUPAC3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid
SMILESCOC(=C(C#N)C#N)C1CCCN(C(=O)O)C1
InChIInChI=1S/C11H13N3O3/c1-17-10(9(5-12)6-13)8-3-2-4-14(7-8)11(15)16/h8H,2-4,7H2,1H3,(H,15,16)
InChIKeyZFVXQCJYVRLRHW-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.32
Rot. Bonds2

About 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid

3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid (PubChem CID 87886377) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid
PubChem CID87886377
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid
SMILESCOC(=C(C#N)C#N)C1CCCN(C(=O)O)C1
InChIInChI=1S/C11H13N3O3/c1-17-10(9(5-12)6-13)8-3-2-4-14(7-8)11(15)16/h8H,2-4,7H2,1H3,(H,15,16)
InChIKeyZFVXQCJYVRLRHW-UHFFFAOYSA-N
XLogP1.32
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate
CID 93481128
2-[cyclobutyl(methoxy)methylidene]propanedinitrile
CID 22308698
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
CID 110459560
3-carbonochloridoylpiperidine-1-carboxylic acid
CID 87707523
3-(2-carboxyacetyl)piperidine-1-carboxylic acid
CID 53443980
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
3-methylpiperidine-1-carboxylic acid
CID 22047728
3-(methoxycarbonylamino)piperidine-1-carboxylic acid
CID 174735066
methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate
CID 115534455
methyl 3-acetylpiperidine-1-carboxylate
CID 59841149
methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
CID 113330700
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid (CID 87886377) is 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid is COC(=C(C#N)C#N)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid?
The InChIKey is ZFVXQCJYVRLRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-17-10(9(5-12)6-13)8-3-2-4-14(7-8)11(15)16/h8H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid?
3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87886377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).