tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate

C19H30N2O3 — CID 91641735

IUPACtert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
SMILESCc1cc(O)c(CN2CCCC(NC(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C19H30N2O3/c1-13-9-15(17(22)10-14(13)2)11-21-8-6-7-16(12-21)20-18(23)24-19(3,4)5/h9-10,16,22H,6-8,11-12H2,1-5H3,(H,20,23)
InChIKeyOEEUGYHNOZCTDD-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate (PubChem CID 91641735) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
PubChem CID91641735
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
SMILESCc1cc(O)c(CN2CCCC(NC(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C19H30N2O3/c1-13-9-15(17(22)10-14(13)2)11-21-8-6-7-16(12-21)20-18(23)24-19(3,4)5/h9-10,16,22H,6-8,11-12H2,1-5H3,(H,20,23)
InChIKeyOEEUGYHNOZCTDD-UHFFFAOYSA-N
XLogP3.50
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 173262621
tert-butyl N-[(3R)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913899
tert-butyl N-[(3S)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913898
tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 170919239
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 170906756
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422597
methyl-methylidene-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phosphanium
CID 90806359
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
CID 99834176
tert-butyl N-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamate
CID 97174124
tert-butyl N-[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]carbamate
CID 171852591
ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169449804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate (CID 91641735) is tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate is Cc1cc(O)c(CN2CCCC(NC(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate?
The InChIKey is OEEUGYHNOZCTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13-9-15(17(22)10-14(13)2)11-21-8-6-7-16(12-21)20-18(23)24-19(3,4)5/h9-10,16,22H,6-8,11-12H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate has a molecular weight of 334.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 91641735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).