tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate

C23H35FN2O4 — CID 126506618

IUPACtert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CN(Cc2ccc(F)cc2)C2CCOCC2)CC1
InChIInChI=1S/C23H35FN2O4/c1-22(2,3)30-21(27)25-12-10-23(28,11-13-25)17-26(20-8-14-29-15-9-20)16-18-4-6-19(24)7-5-18/h4-7,20,28H,8-17H2,1-3H3
InChIKeyGOUCIZOJIAUUAA-UHFFFAOYSA-N
MW422.54 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 126506618) has the molecular formula C23H35FN2O4 and a molecular weight of 422.54 g/mol. Its IUPAC name is tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID126506618
Molecular FormulaC23H35FN2O4
Molecular Weight422.54 g/mol
Exact Mass422.26
IUPAC Nametert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CN(Cc2ccc(F)cc2)C2CCOCC2)CC1
InChIInChI=1S/C23H35FN2O4/c1-22(2,3)30-21(27)25-12-10-23(28,11-13-25)17-26(20-8-14-29-15-9-20)16-18-4-6-19(24)7-5-18/h4-7,20,28H,8-17H2,1-3H3
InChIKeyGOUCIZOJIAUUAA-UHFFFAOYSA-N
XLogP3.57
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 16192269
3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996040
3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996792
3-[(1S)-1-(2,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 68150313
US10858373, Example 15
CID 135251269
US10858373, Example 17
CID 135251270
Ethyl 4-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 16188539
(6S)-6-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24750611
(6S)-6-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24750612
(6S)-6-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-3-methyl-1,3-oxazinan-2-one
CID 44410152
(6S)-6-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-3-methyl-1,3-oxazinan-2-one
CID 44410153
(6S)-6-[[benzyl-[(2,6-difluorophenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 44410371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate (CID 126506618) is tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(CN(Cc2ccc(F)cc2)C2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is GOUCIZOJIAUUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2O4/c1-22(2,3)30-21(27)25-12-10-23(28,11-13-25)17-26(20-8-14-29-15-9-20)16-18-4-6-19(24)7-5-18/h4-7,20,28H,8-17H2,1-3H3.
What are the key properties of tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 422.54 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-fluorophenyl)methyl-(oxan-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 126506618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).