[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate

C17H24N2O2 — CID 98169490

IUPAC[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate
SMILES[H]/N=c1\ccccn1CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H24N2O2/c1-16(2)12-7-8-17(16,3)13(10-12)21-15(20)11-19-9-5-4-6-14(19)18/h4-6,9,12-13,18H,7-8,10-11H2,1-3H3/b18-14+/t12-,13-,17-/m0/s1
InChIKeyQLVQMXPHYHNOAD-SYZLFOQYSA-N
MW288.39 g/mol
LogP2.73
Rot. Bonds3

About [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate

[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate (PubChem CID 98169490) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate.

Molecular Properties

Compound Name[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate
PubChem CID98169490
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate
SMILES[H]/N=c1\ccccn1CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H24N2O2/c1-16(2)12-7-8-17(16,3)13(10-12)21-15(20)11-19-9-5-4-6-14(19)18/h4-6,9,12-13,18H,7-8,10-11H2,1-3H3/b18-14+/t12-,13-,17-/m0/s1
InChIKeyQLVQMXPHYHNOAD-SYZLFOQYSA-N
XLogP2.73
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate?
The IUPAC name of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate (CID 98169490) is [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate.
What is the SMILES notation for [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate?
The canonical SMILES for [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate is [H]/N=c1\ccccn1CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate?
The InChIKey is QLVQMXPHYHNOAD-SYZLFOQYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-16(2)12-7-8-17(16,3)13(10-12)21-15(20)11-19-9-5-4-6-14(19)18/h4-6,9,12-13,18H,7-8,10-11H2,1-3H3/b18-14+/t12-,13-,17-/m0/s1.
What are the key properties of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate?
[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate has a molecular weight of 288.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate is sourced from PubChem (CID 98169490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).