tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate

C10H19NO3 — CID 118260424

IUPACtert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate
SMILES[2H]C1([2H])CC([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])[C@H]1O
InChIInChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8,12H,4-7H2,1-3H3/t8-/m0/s1/i5D2,6D2,7D2
InChIKeyUIJXHKXIOCDSEB-YGJIRPNUSA-N
MW207.30 g/mol
LogP1.38
Rot. Bonds

About tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate (PubChem CID 118260424) has the molecular formula C10H19NO3 and a molecular weight of 207.30 g/mol. Its IUPAC name is tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate
PubChem CID118260424
Molecular FormulaC10H19NO3
Molecular Weight207.30 g/mol
Exact Mass207.17
IUPAC Nametert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate
SMILES[2H]C1([2H])CC([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])[C@H]1O
InChIInChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8,12H,4-7H2,1-3H3/t8-/m0/s1/i5D2,6D2,7D2
InChIKeyUIJXHKXIOCDSEB-YGJIRPNUSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate (CID 118260424) is tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate is [2H]C1([2H])CC([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])[C@H]1O.
What is the InChIKey of tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate?
The InChIKey is UIJXHKXIOCDSEB-YGJIRPNUSA-N. The full InChI is InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8,12H,4-7H2,1-3H3/t8-/m0/s1/i5D2,6D2,7D2.
What are the key properties of tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate has a molecular weight of 207.30 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2,2,4,4,6,6-hexadeuterio-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 118260424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).