tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

C34H53FN2O6 — CID 157471890

IUPACtert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.Cc1ccc(F)cc1.Cc1ccc(OC2CCN(C(O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H27NO3.C10H19NO3.C7H7F/c1-13-5-7-14(8-6-13)20-15-9-11-18(12-10-15)16(19)21-17(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-2-4-7(8)5-3-6/h5-8,15-16,19H,9-12H2,1-4H3;8,12H,4-7H2,1-3H3;2-5H,1H3
InChIKeyBVDAUISIATYTFM-UHFFFAOYSA-N
MW604.80 g/mol
LogP6.44
Rot. Bonds4

About tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 157471890) has the molecular formula C34H53FN2O6 and a molecular weight of 604.80 g/mol. Its IUPAC name is tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Nametert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID157471890
Molecular FormulaC34H53FN2O6
Molecular Weight604.80 g/mol
Exact Mass604.39
IUPAC Nametert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.Cc1ccc(F)cc1.Cc1ccc(OC2CCN(C(O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H27NO3.C10H19NO3.C7H7F/c1-13-5-7-14(8-6-13)20-15-9-11-18(12-10-15)16(19)21-17(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-2-4-7(8)5-3-6/h5-8,15-16,19H,9-12H2,1-4H3;8,12H,4-7H2,1-3H3;2-5H,1H3
InChIKeyBVDAUISIATYTFM-UHFFFAOYSA-N
XLogP6.44
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate
CID 90467663
2-methoxy-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 70065571
2,2-dimethyl-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 90245405
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 90715922
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 157471890) is tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(=O)N1CCC(O)CC1.Cc1ccc(F)cc1.Cc1ccc(OC2CCN(C(O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is BVDAUISIATYTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.C10H19NO3.C7H7F/c1-13-5-7-14(8-6-13)20-15-9-11-18(12-10-15)16(19)21-17(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-2-4-7(8)5-3-6/h5-8,15-16,19H,9-12H2,1-4H3;8,12H,4-7H2,1-3H3;2-5H,1H3.
What are the key properties of tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 604.80 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 157471890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).