tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate

C20H32N2O3 — CID 111434428

IUPACtert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(C(O)CNCC2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H32N2O3/c1-15-7-9-17(10-8-15)18(23)13-21-12-16-6-5-11-22(14-16)19(24)25-20(2,3)4/h7-10,16,18,21,23H,5-6,11-14H2,1-4H3
InChIKeyXEAZHSWEKLUJBX-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111434428) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111434428
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(C(O)CNCC2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H32N2O3/c1-15-7-9-17(10-8-15)18(23)13-21-12-16-6-5-11-22(14-16)19(24)25-20(2,3)4/h7-10,16,18,21,23H,5-6,11-14H2,1-4H3
InChIKeyXEAZHSWEKLUJBX-UHFFFAOYSA-N
XLogP3.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[[2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]piperidine-1-carboxylate
CID 111579071
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433
tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate
CID 115703001
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate (CID 111434428) is tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate is Cc1ccc(C(O)CNCC2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is XEAZHSWEKLUJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15-7-9-17(10-8-15)18(23)13-21-12-16-6-5-11-22(14-16)19(24)25-20(2,3)4/h7-10,16,18,21,23H,5-6,11-14H2,1-4H3.
What are the key properties of tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).