methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate

C21H27FN2O3 — CID 58503478

IUPACmethyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C21H27FN2O3/c1-27-20(25)15-8-10-23(11-9-15)21(26)24-18-6-7-19(24)13-16(12-18)14-2-4-17(22)5-3-14/h2-5,15-16,18-19H,6-13H2,1H3/t16?,18-,19+
InChIKeyGKDFUYGNCWHTCU-JLYLLQBASA-N
MW374.46 g/mol
LogP3.54
Rot. Bonds2

About methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate

methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate (PubChem CID 58503478) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate
PubChem CID58503478
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Namemethyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C21H27FN2O3/c1-27-20(25)15-8-10-23(11-9-15)21(26)24-18-6-7-19(24)13-16(12-18)14-2-4-17(22)5-3-14/h2-5,15-16,18-19H,6-13H2,1H3/t16?,18-,19+
InChIKeyGKDFUYGNCWHTCU-JLYLLQBASA-N
XLogP3.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate (CID 58503478) is methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)CC1.
What is the InChIKey of methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate?
The InChIKey is GKDFUYGNCWHTCU-JLYLLQBASA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-27-20(25)15-8-10-23(11-9-15)21(26)24-18-6-7-19(24)13-16(12-18)14-2-4-17(22)5-3-14/h2-5,15-16,18-19H,6-13H2,1H3/t16?,18-,19+.
What are the key properties of methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate?
methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 58503478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).