tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate

C25H48N2O6 — CID 158318142

IUPACtert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CCO)C1.COCC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO3.C12H23NO3/c1-13(2,3)17-12(15)14-8-5-6-11(10-14)7-9-16-4;1-12(2,3)16-11(15)13-7-4-5-10(9-13)6-8-14/h11H,5-10H2,1-4H3;10,14H,4-9H2,1-3H3/t11-;10-/m00/s1
InChIKeyGONCNXIBUHUUDT-LKFRFEGDSA-N
MW472.67 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate (PubChem CID 158318142) has the molecular formula C25H48N2O6 and a molecular weight of 472.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate
PubChem CID158318142
Molecular FormulaC25H48N2O6
Molecular Weight472.67 g/mol
Exact Mass472.35
IUPAC Nametert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CCO)C1.COCC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO3.C12H23NO3/c1-13(2,3)17-12(15)14-8-5-6-11(10-14)7-9-16-4;1-12(2,3)16-11(15)13-7-4-5-10(9-13)6-8-14/h11H,5-10H2,1-4H3;10,14H,4-9H2,1-3H3/t11-;10-/m00/s1
InChIKeyGONCNXIBUHUUDT-LKFRFEGDSA-N
XLogP4.69
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-Butyl 4-(3-hydroxypropyl)tetrahydro-1(2h)-pyridinecarboxylate
CID 2800739
tert-Butyl 3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 10421352
tert-Butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 25417881
tert-Butyl (3R)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 40425180
1-Boc-4-(4-hydroxy-2-butyl)piperidine
CID 59234008
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid
CID 66802929
{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}methyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 129522003
Tert-butyl 4-[(4-ethylpiperidin-1-yl)-hydroxymethyl]-4-fluoropiperidine-1-carboxylate
CID 155470134
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylate
CID 157712219
Tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate
CID 159603553
Tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 167187579
tert-butyl (3S,4S)-3-hydroxy-4-[4-[(3S,4S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate
CID 101792099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate (CID 158318142) is tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CCO)C1.COCC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate?
The InChIKey is GONCNXIBUHUUDT-LKFRFEGDSA-N. The full InChI is InChI=1S/C13H25NO3.C12H23NO3/c1-13(2,3)17-12(15)14-8-5-6-11(10-14)7-9-16-4;1-12(2,3)16-11(15)13-7-4-5-10(9-13)6-8-14/h11H,5-10H2,1-4H3;10,14H,4-9H2,1-3H3/t11-;10-/m00/s1.
What are the key properties of tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 158318142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).