ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H31F2N3O3 — CID 11951559

IUPACethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(N(C(C)=O)c3ccc(F)cc3F)CC1)C2
InChIInChI=1S/C23H31F2N3O3/c1-3-31-23(30)28-18-5-6-19(28)14-20(13-18)26-10-8-17(9-11-26)27(15(2)29)22-7-4-16(24)12-21(22)25/h4,7,12,17-20H,3,5-6,8-11,13-14H2,1-2H3
InChIKeyVPJUHNVRYALNEM-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.93
Rot. Bonds4

About ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11951559) has the molecular formula C23H31F2N3O3 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11951559
Molecular FormulaC23H31F2N3O3
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Nameethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(N(C(C)=O)c3ccc(F)cc3F)CC1)C2
InChIInChI=1S/C23H31F2N3O3/c1-3-31-23(30)28-18-5-6-19(28)14-20(13-18)26-10-8-17(9-11-26)27(15(2)29)22-7-4-16(24)12-21(22)25/h4,7,12,17-20H,3,5-6,8-11,13-14H2,1-2H3
InChIKeyVPJUHNVRYALNEM-UHFFFAOYSA-N
XLogP3.93
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11951559) is ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC(N(C(C)=O)c3ccc(F)cc3F)CC1)C2.
What is the InChIKey of ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VPJUHNVRYALNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O3/c1-3-31-23(30)28-18-5-6-19(28)14-20(13-18)26-10-8-17(9-11-26)27(15(2)29)22-7-4-16(24)12-21(22)25/h4,7,12,17-20H,3,5-6,8-11,13-14H2,1-2H3.
What are the key properties of ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(N-acetyl-2,4-difluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11951559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).