tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate

C18H28N2O3 — CID 104956392

IUPACtert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate
SMILESCC1(NCc2cccc(O)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28N2O3/c1-17(2,3)23-16(22)20-10-8-18(4,9-11-20)19-13-14-6-5-7-15(21)12-14/h5-7,12,19,21H,8-11,13H2,1-4H3
InChIKeyUPMSZFDRUSFONJ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate (PubChem CID 104956392) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate
PubChem CID104956392
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate
SMILESCC1(NCc2cccc(O)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28N2O3/c1-17(2,3)23-16(22)20-10-8-18(4,9-11-20)19-13-14-6-5-7-15(21)12-14/h5-7,12,19,21H,8-11,13H2,1-4H3
InChIKeyUPMSZFDRUSFONJ-UHFFFAOYSA-N
XLogP3.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-methyl-4-(pyrimidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107254388
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl 4-methyl-4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 104956422
tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate
CID 107095533
tert-butyl 4-methyl-4-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104956417
tert-butyl 4-methyl-4-(2-methylpropylamino)piperidine-1-carboxylate
CID 104956396
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl (3R)-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67402632
tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate
CID 114280549
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate (CID 104956392) is tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate is CC1(NCc2cccc(O)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate?
The InChIKey is UPMSZFDRUSFONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-17(2,3)23-16(22)20-10-8-18(4,9-11-20)19-13-14-6-5-7-15(21)12-14/h5-7,12,19,21H,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 104956392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).