(2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid

C12H18N2O2 — CID 95874235

IUPAC(2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
SMILESCC1(C)C=C([C@H](C#N)C(=O)O)CC(C)(C)N1
InChIInChI=1S/C12H18N2O2/c1-11(2)5-8(6-12(3,4)14-11)9(7-13)10(15)16/h5,9,14H,6H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyNDQXANDJTKESOQ-VIFPVBQESA-N
MW222.29 g/mol
LogP1.69
Rot. Bonds2

About (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid

(2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid (PubChem CID 95874235) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
PubChem CID95874235
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
SMILESCC1(C)C=C([C@H](C#N)C(=O)O)CC(C)(C)N1
InChIInChI=1S/C12H18N2O2/c1-11(2)5-8(6-12(3,4)14-11)9(7-13)10(15)16/h5,9,14H,6H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyNDQXANDJTKESOQ-VIFPVBQESA-N
XLogP1.69
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-acetic acid
CID 712424
2-(2,2,6,6-Tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate
CID 6925690
Cyano(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)acetic acid
CID 54792426
2-(2,2,6,6-Tetramethyl-1,3-dihydropyridin-4-yl)acetic acid;hydrochloride
CID 90485459
(2S)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
CID 95874234
2-Amino-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
CID 114438010

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid?
The IUPAC name of (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid (CID 95874235) is (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid.
What is the SMILES notation for (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid?
The canonical SMILES for (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid is CC1(C)C=C([C@H](C#N)C(=O)O)CC(C)(C)N1.
What is the InChIKey of (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid?
The InChIKey is NDQXANDJTKESOQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O2/c1-11(2)5-8(6-12(3,4)14-11)9(7-13)10(15)16/h5,9,14H,6H2,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid?
(2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid has a molecular weight of 222.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid is sourced from PubChem (CID 95874235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).