1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

C29H39FN2O4 — CID 67653210

IUPAC1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2F)CC1.O=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H24FNO3.C12H15NO/c1-16(2,3)22-15(20)19-10-8-17(21,9-11-19)12-13-6-4-5-7-14(13)18;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h4-7,21H,8-12H2,1-3H3;1-5H,6-10H2
InChIKeyPIYZAQYZFUKCPR-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.98
Rot. Bonds4

About 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 67653210) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID67653210
Molecular FormulaC29H39FN2O4
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2F)CC1.O=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H24FNO3.C12H15NO/c1-16(2,3)22-15(20)19-10-8-17(21,9-11-19)12-13-6-4-5-7-14(13)18;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h4-7,21H,8-12H2,1-3H3;1-5H,6-10H2
InChIKeyPIYZAQYZFUKCPR-UHFFFAOYSA-N
XLogP4.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide
CID 158727238
1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride
CID 162247368
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
CID 139010073
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate
CID 174479489

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (CID 67653210) is 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2F)CC1.O=C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is PIYZAQYZFUKCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3.C12H15NO/c1-16(2,3)22-15(20)19-10-8-17(21,9-11-19)12-13-6-4-5-7-14(13)18;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h4-7,21H,8-12H2,1-3H3;1-5H,6-10H2.
What are the key properties of 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 498.64 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67653210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).