[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone

C16H21NO — CID 46187279

IUPAC[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone
SMILESCC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)c1ccccn1
InChIInChI=1S/C16H21NO/c1-10(2)14-11-6-7-12(9-11)15(14)16(18)13-5-3-4-8-17-13/h3-5,8,10-12,14-15H,6-7,9H2,1-2H3/t11-,12+,14+,15+/m0/s1
InChIKeyJGTKRMVOEBLEKL-CTHBEMJXSA-N
MW243.35 g/mol
LogP3.58
Rot. Bonds3

About [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone

[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone (PubChem CID 46187279) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone
PubChem CID46187279
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone
SMILESCC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)c1ccccn1
InChIInChI=1S/C16H21NO/c1-10(2)14-11-6-7-12(9-11)15(14)16(18)13-5-3-4-8-17-13/h3-5,8,10-12,14-15H,6-7,9H2,1-2H3/t11-,12+,14+,15+/m0/s1
InChIKeyJGTKRMVOEBLEKL-CTHBEMJXSA-N
XLogP3.58
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone?
The IUPAC name of [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone (CID 46187279) is [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone is CC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)c1ccccn1.
What is the InChIKey of [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone?
The InChIKey is JGTKRMVOEBLEKL-CTHBEMJXSA-N. The full InChI is InChI=1S/C16H21NO/c1-10(2)14-11-6-7-12(9-11)15(14)16(18)13-5-3-4-8-17-13/h3-5,8,10-12,14-15H,6-7,9H2,1-2H3/t11-,12+,14+,15+/m0/s1.
What are the key properties of [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone?
[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone has a molecular weight of 243.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 46187279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).