benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C22H25FN2O3 — CID 146168451

IUPACbenzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)OCCN[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O3/c23-19-8-6-18(7-9-19)20-22(28-15-12-24-20)10-13-25(14-11-22)21(26)27-16-17-4-2-1-3-5-17/h1-9,20,24H,10-16H2/t20-/m1/s1
InChIKeyQEHNUFUZBKBPQD-HXUWFJFHSA-N
MW384.45 g/mol
LogP3.66
Rot. Bonds3

About benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 146168451) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID146168451
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Namebenzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)OCCN[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O3/c23-19-8-6-18(7-9-19)20-22(28-15-12-24-20)10-13-25(14-11-22)21(26)27-16-17-4-2-1-3-5-17/h1-9,20,24H,10-16H2/t20-/m1/s1
InChIKeyQEHNUFUZBKBPQD-HXUWFJFHSA-N
XLogP3.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 146168451) is benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)OCCN[C@@H]2c1ccc(F)cc1.
What is the InChIKey of benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is QEHNUFUZBKBPQD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25FN2O3/c23-19-8-6-18(7-9-19)20-22(28-15-12-24-20)10-13-25(14-11-22)21(26)27-16-17-4-2-1-3-5-17/h1-9,20,24H,10-16H2/t20-/m1/s1.
What are the key properties of benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-5-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 146168451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).