tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate

C18H27NO4 — CID 73304645

IUPACtert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(21)19-11-5-6-14(12-19)16(20)13-7-9-15(22-4)10-8-13/h7-10,14,16,20H,5-6,11-12H2,1-4H3
InChIKeyVGMIPAIBGXBFHV-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate

tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate (PubChem CID 73304645) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
PubChem CID73304645
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(21)19-11-5-6-14(12-19)16(20)13-7-9-15(22-4)10-8-13/h7-10,14,16,20H,5-6,11-12H2,1-4H3
InChIKeyVGMIPAIBGXBFHV-UHFFFAOYSA-N
XLogP3.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855983
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl 3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
CID 71183822
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
CID 95566444
tert-butyl (3R)-3-[(1S)-1-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 97211702
tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate
CID 97341204
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate (CID 73304645) is tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate is COc1ccc(C(O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is VGMIPAIBGXBFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(2,3)23-17(21)19-11-5-6-14(12-19)16(20)13-7-9-15(22-4)10-8-13/h7-10,14,16,20H,5-6,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 73304645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).