tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine

C18H34F2N2O4 — CID 161392314

IUPACtert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine
SMILESCC(C)(C)OC(=O)N1CCC(F)(CO)CC1.COCC1(F)CCNCC1
InChIInChI=1S/C11H20FNO3.C7H14FNO/c1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13;1-10-6-7(8)2-4-9-5-3-7/h14H,4-8H2,1-3H3;9H,2-6H2,1H3
InChIKeyVTDLNEDVULKREK-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine

tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine (PubChem CID 161392314) has the molecular formula C18H34F2N2O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine
PubChem CID161392314
Molecular FormulaC18H34F2N2O4
Molecular Weight380.48 g/mol
Exact Mass380.25
IUPAC Nametert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine
SMILESCC(C)(C)OC(=O)N1CCC(F)(CO)CC1.COCC1(F)CCNCC1
InChIInChI=1S/C11H20FNO3.C7H14FNO/c1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13;1-10-6-7(8)2-4-9-5-3-7/h14H,4-8H2,1-3H3;9H,2-6H2,1H3
InChIKeyVTDLNEDVULKREK-UHFFFAOYSA-N
XLogP2.44
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-(hydroxy(piperidin-4-yl)methyl)piperidine-1-carboxylate
CID 155893615
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid
CID 66802929
{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}methyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 129522003
Tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane
CID 144802248
Tert-butyl 4-[(4-ethylpiperidin-1-yl)-hydroxymethyl]-4-fluoropiperidine-1-carboxylate
CID 155470134
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylate
CID 157712219
tert-butyl N-methyl-N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 158998920
Tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate;4,4-difluoropiperidin-3-ol
CID 159409062
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid
CID 160887590
tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 161390819
Tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 167187579
4-Piperidylmethyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 125461690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine?
The IUPAC name of tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine (CID 161392314) is tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine.
What is the SMILES notation for tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine?
The canonical SMILES for tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine is CC(C)(C)OC(=O)N1CCC(F)(CO)CC1.COCC1(F)CCNCC1.
What is the InChIKey of tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine?
The InChIKey is VTDLNEDVULKREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO3.C7H14FNO/c1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13;1-10-6-7(8)2-4-9-5-3-7/h14H,4-8H2,1-3H3;9H,2-6H2,1H3.
What are the key properties of tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine?
tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine has a molecular weight of 380.48 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine is sourced from PubChem (CID 161392314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).