[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate

C20H26N2O3 — CID 98786593

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate
SMILESNC(=O)[C@@H]1CCCN(c2ccc(C(=O)O[C@@H]3C[C@H]4CC[C@H]3C4)cc2)C1
InChIInChI=1S/C20H26N2O3/c21-19(23)16-2-1-9-22(12-16)17-7-5-14(6-8-17)20(24)25-18-11-13-3-4-15(18)10-13/h5-8,13,15-16,18H,1-4,9-12H2,(H2,21,23)/t13-,15-,16+,18+/m0/s1
InChIKeyAZRITIUKJVSLBZ-KMANFZQXSA-N
MW342.44 g/mol
LogP2.73
Rot. Bonds4

About [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate

[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate (PubChem CID 98786593) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate
PubChem CID98786593
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate
SMILESNC(=O)[C@@H]1CCCN(c2ccc(C(=O)O[C@@H]3C[C@H]4CC[C@H]3C4)cc2)C1
InChIInChI=1S/C20H26N2O3/c21-19(23)16-2-1-9-22(12-16)17-7-5-14(6-8-17)20(24)25-18-11-13-3-4-15(18)10-13/h5-8,13,15-16,18H,1-4,9-12H2,(H2,21,23)/t13-,15-,16+,18+/m0/s1
InChIKeyAZRITIUKJVSLBZ-KMANFZQXSA-N
XLogP2.73
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate (CID 98786593) is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate is NC(=O)[C@@H]1CCCN(c2ccc(C(=O)O[C@@H]3C[C@H]4CC[C@H]3C4)cc2)C1.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate?
The InChIKey is AZRITIUKJVSLBZ-KMANFZQXSA-N. The full InChI is InChI=1S/C20H26N2O3/c21-19(23)16-2-1-9-22(12-16)17-7-5-14(6-8-17)20(24)25-18-11-13-3-4-15(18)10-13/h5-8,13,15-16,18H,1-4,9-12H2,(H2,21,23)/t13-,15-,16+,18+/m0/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate?
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate has a molecular weight of 342.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate is sourced from PubChem (CID 98786593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).