propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H34FN3O3 — CID 11950487

IUPACpropan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)N(c1ccc(F)cc1)C1CCN(C2CC3CCC(C2)N3C(=O)OC(C)C)CC1
InChIInChI=1S/C24H34FN3O3/c1-16(2)31-24(30)28-21-8-9-22(28)15-23(14-21)26-12-10-20(11-13-26)27(17(3)29)19-6-4-18(25)5-7-19/h4-7,16,20-23H,8-15H2,1-3H3
InChIKeyMMXOGDBBEGPBJB-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.18
Rot. Bonds4

About propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11950487) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11950487
Molecular FormulaC24H34FN3O3
Molecular Weight431.55 g/mol
Exact Mass431.26
IUPAC Namepropan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)N(c1ccc(F)cc1)C1CCN(C2CC3CCC(C2)N3C(=O)OC(C)C)CC1
InChIInChI=1S/C24H34FN3O3/c1-16(2)31-24(30)28-21-8-9-22(28)15-23(14-21)26-12-10-20(11-13-26)27(17(3)29)19-6-4-18(25)5-7-19/h4-7,16,20-23H,8-15H2,1-3H3
InChIKeyMMXOGDBBEGPBJB-UHFFFAOYSA-N
XLogP4.18
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11950487) is propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)N(c1ccc(F)cc1)C1CCN(C2CC3CCC(C2)N3C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MMXOGDBBEGPBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-16(2)31-24(30)28-21-8-9-22(28)15-23(14-21)26-12-10-20(11-13-26)27(17(3)29)19-6-4-18(25)5-7-19/h4-7,16,20-23H,8-15H2,1-3H3.
What are the key properties of propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11950487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).