[1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate

C20H26FN3O3 — CID 24856683

IUPAC[1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate
SMILESNc1ccc(N2CCCC(OC(=O)N3C4CC5CC(C4)OC3C5)C2)c(F)c1
InChIInChI=1S/C20H26FN3O3/c21-17-9-13(22)3-4-18(17)23-5-1-2-15(11-23)27-20(25)24-14-6-12-7-16(10-14)26-19(24)8-12/h3-4,9,12,14-16,19H,1-2,5-8,10-11,22H2
InChIKeyLIWHVNVUFIQQHX-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.11
Rot. Bonds2

About [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate

[1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate (PubChem CID 24856683) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate.

Molecular Properties

Compound Name[1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate
PubChem CID24856683
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name[1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate
SMILESNc1ccc(N2CCCC(OC(=O)N3C4CC5CC(C4)OC3C5)C2)c(F)c1
InChIInChI=1S/C20H26FN3O3/c21-17-9-13(22)3-4-18(17)23-5-1-2-15(11-23)27-20(25)24-14-6-12-7-16(10-14)26-19(24)8-12/h3-4,9,12,14-16,19H,1-2,5-8,10-11,22H2
InChIKeyLIWHVNVUFIQQHX-UHFFFAOYSA-N
XLogP3.11
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24856506
[1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate
CID 143520530
1-(4-amino-2-fluorophenyl)piperidine-3-carboxamide
CID 43123574
[1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24857734
[1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24856925
3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
CID 28664912
3-fluoro-4-(3-methoxypyrrolidin-1-yl)aniline
CID 103530518
[1-(4-acetamido-2-fluorophenyl)piperidin-3-yl] 4-hydroxypiperidine-1-carboxylate
CID 24857731
[1-[4-(cyclopentanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] piperidine-1-carboxylate
CID 24856417
1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 69154593
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
5-amino-2-(3-methoxypiperidin-1-yl)benzenesulfonamide
CID 102955753

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate?
The IUPAC name of [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate (CID 24856683) is [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate.
What is the SMILES notation for [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate?
The canonical SMILES for [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate is Nc1ccc(N2CCCC(OC(=O)N3C4CC5CC(C4)OC3C5)C2)c(F)c1.
What is the InChIKey of [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate?
The InChIKey is LIWHVNVUFIQQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c21-17-9-13(22)3-4-18(17)23-5-1-2-15(11-23)27-20(25)24-14-6-12-7-16(10-14)26-19(24)8-12/h3-4,9,12,14-16,19H,1-2,5-8,10-11,22H2.
What are the key properties of [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate?
[1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate is sourced from PubChem (CID 24856683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).