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

C26H38FN3O3 — CID 11951745

IUPAC2,2-dimethylpropyl 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)OCC(C)(C)C)CC1
InChIInChI=1S/C26H38FN3O3/c1-18(31)29(20-7-5-19(27)6-8-20)21-11-13-28(14-12-21)24-15-22-9-10-23(16-24)30(22)25(32)33-17-26(2,3)4/h5-8,21-24H,9-17H2,1-4H3
InChIKeyVMFAYPPBTAQNDM-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.82
Rot. Bonds4

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

2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11951745) has the molecular formula C26H38FN3O3 and a molecular weight of 459.61 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11951745
Molecular FormulaC26H38FN3O3
Molecular Weight459.61 g/mol
Exact Mass459.29
IUPAC Name2,2-dimethylpropyl 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)OCC(C)(C)C)CC1
InChIInChI=1S/C26H38FN3O3/c1-18(31)29(20-7-5-19(27)6-8-20)21-11-13-28(14-12-21)24-15-22-9-10-23(16-24)30(22)25(32)33-17-26(2,3)4/h5-8,21-24H,9-17H2,1-4H3
InChIKeyVMFAYPPBTAQNDM-UHFFFAOYSA-N
XLogP4.82
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 46233886
Ethyl 4-(4-phenyl-1-piperazinyl)-1-piperidinecarboxylate hydrochloride
CID 6456368
Cambridge id 5453725
CID 3469280
8-N-(2-ethylmorpholinyl)-8-azabicyclo(3.2.1)octane-3-propionanilide
CID 3081004
Tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75473142
propyl 4-[(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 11517618
2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 11518524
propyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 11567906
2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11568804
ethyl 4-[(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 11589778
propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11711934
ethyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11950486

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11951745) is 2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 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)OCC(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VMFAYPPBTAQNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O3/c1-18(31)29(20-7-5-19(27)6-8-20)21-11-13-28(14-12-21)24-15-22-9-10-23(16-24)30(22)25(32)33-17-26(2,3)4/h5-8,21-24H,9-17H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 459.61 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11951745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).