[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C24H32FNO3 — CID 50904749

IUPAC[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)C1
InChIInChI=1S/C24H32FNO3/c1-22(2)12-19-13-23(3,15-22)16-26(19)20(27)14-29-21(28)24(10-4-5-11-24)17-6-8-18(25)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3/t19-,23+/m1/s1
InChIKeyYXERLLRBSAWHKI-XXBNENTESA-N
MW401.52 g/mol
LogP4.61
Rot. Bonds4

About [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 50904749) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID50904749
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC Name[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)C1
InChIInChI=1S/C24H32FNO3/c1-22(2)12-19-13-23(3,15-22)16-26(19)20(27)14-29-21(28)24(10-4-5-11-24)17-6-8-18(25)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3/t19-,23+/m1/s1
InChIKeyYXERLLRBSAWHKI-XXBNENTESA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 50904749) is [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)C1.
What is the InChIKey of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is YXERLLRBSAWHKI-XXBNENTESA-N. The full InChI is InChI=1S/C24H32FNO3/c1-22(2)12-19-13-23(3,15-22)16-26(19)20(27)14-29-21(28)24(10-4-5-11-24)17-6-8-18(25)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3/t19-,23+/m1/s1.
What are the key properties of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 401.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 50904749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).