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

C23H31F2N3O3 — CID 11950860

IUPAC2-fluoroethyl 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)OCCF)CC1
InChIInChI=1S/C23H31F2N3O3/c1-16(29)27(18-4-2-17(25)3-5-18)19-8-11-26(12-9-19)22-14-20-6-7-21(15-22)28(20)23(30)31-13-10-24/h2-5,19-22H,6-15H2,1H3
InChIKeyMCMBBFZEEBPGCR-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.74
Rot. Bonds5

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

2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11950860) has the molecular formula C23H31F2N3O3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11950860
Molecular FormulaC23H31F2N3O3
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name2-fluoroethyl 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)OCCF)CC1
InChIInChI=1S/C23H31F2N3O3/c1-16(29)27(18-4-2-17(25)3-5-18)19-8-11-26(12-9-19)22-14-20-6-7-21(15-22)28(20)23(30)31-13-10-24/h2-5,19-22H,6-15H2,1H3
InChIKeyMCMBBFZEEBPGCR-UHFFFAOYSA-N
XLogP3.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11950860) is 2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-fluoroethyl 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)OCCF)CC1.
What is the InChIKey of 2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MCMBBFZEEBPGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O3/c1-16(29)27(18-4-2-17(25)3-5-18)19-8-11-26(12-9-19)22-14-20-6-7-21(15-22)28(20)23(30)31-13-10-24/h2-5,19-22H,6-15H2,1H3.
What are the key properties of 2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11950860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).