[(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate

C20H32N2O3 — CID 100893863

IUPAC[(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@H]3C[C@@H](C1)CC(C(=O)NC[C@H]1CCCN(C)C1)(C3)C2
InChIInChI=1S/C20H32N2O3/c1-14(23)25-20-9-16-6-17(10-20)8-19(7-16,13-20)18(24)21-11-15-4-3-5-22(2)12-15/h15-17H,3-13H2,1-2H3,(H,21,24)/t15-,16-,17+,19?,20?/m1/s1
InChIKeyBJNMHNQGVQRNRY-JMLUXXDHSA-N
MW348.49 g/mol
LogP2.35
Rot. Bonds4

About [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate

[(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate (PubChem CID 100893863) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate.

Molecular Properties

Compound Name[(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate
PubChem CID100893863
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name[(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@H]3C[C@@H](C1)CC(C(=O)NC[C@H]1CCCN(C)C1)(C3)C2
InChIInChI=1S/C20H32N2O3/c1-14(23)25-20-9-16-6-17(10-20)8-19(7-16,13-20)18(24)21-11-15-4-3-5-22(2)12-15/h15-17H,3-13H2,1-2H3,(H,21,24)/t15-,16-,17+,19?,20?/m1/s1
InChIKeyBJNMHNQGVQRNRY-JMLUXXDHSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate?
The IUPAC name of [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate (CID 100893863) is [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate.
What is the SMILES notation for [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate?
The canonical SMILES for [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate is CC(=O)OC12C[C@H]3C[C@@H](C1)CC(C(=O)NC[C@H]1CCCN(C)C1)(C3)C2.
What is the InChIKey of [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate?
The InChIKey is BJNMHNQGVQRNRY-JMLUXXDHSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-14(23)25-20-9-16-6-17(10-20)8-19(7-16,13-20)18(24)21-11-15-4-3-5-22(2)12-15/h15-17H,3-13H2,1-2H3,(H,21,24)/t15-,16-,17+,19?,20?/m1/s1.
What are the key properties of [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate?
[(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate has a molecular weight of 348.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-[[(3R)-1-methylpiperidin-3-yl]methylcarbamoyl]-1-adamantyl] acetate is sourced from PubChem (CID 100893863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).