(2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C13H19N3O — CID 10900536

IUPAC(2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)/C(=N/[C@H](C#N)C(N)=O)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C13H19N3O/c1-12(2)8-4-5-13(3,6-8)11(12)16-9(7-14)10(15)17/h8-9H,4-6H2,1-3H3,(H2,15,17)/b16-11-/t8-,9+,13+/m0/s1
InChIKeyXUEPGHDUNJIWDI-WXXAOEJOSA-N
MW233.31 g/mol
LogP1.65
Rot. Bonds2

About (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

(2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 10900536) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name(2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID10900536
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)/C(=N/[C@H](C#N)C(N)=O)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C13H19N3O/c1-12(2)8-4-5-13(3,6-8)11(12)16-9(7-14)10(15)17/h8-9H,4-6H2,1-3H3,(H2,15,17)/b16-11-/t8-,9+,13+/m0/s1
InChIKeyXUEPGHDUNJIWDI-WXXAOEJOSA-N
XLogP1.65
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 10900536) is (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is CC1(C)/C(=N/[C@H](C#N)C(N)=O)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is XUEPGHDUNJIWDI-WXXAOEJOSA-N. The full InChI is InChI=1S/C13H19N3O/c1-12(2)8-4-5-13(3,6-8)11(12)16-9(7-14)10(15)17/h8-9H,4-6H2,1-3H3,(H2,15,17)/b16-11-/t8-,9+,13+/m0/s1.
What are the key properties of (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
(2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 233.31 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 10900536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).