tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate

C19H27NO4 — CID 155269118

IUPACtert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
SMILES[2H]C([2H])(CC1CCN(C(=O)OC(C)(C)C)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-12-9-15(10-13-20)11-14-23-17(21)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3/i14D2
InChIKeyYVGYPCHSFQTRLG-FNHLFAINSA-N
MW335.44 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate

tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate (PubChem CID 155269118) has the molecular formula C19H27NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
PubChem CID155269118
Molecular FormulaC19H27NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
SMILES[2H]C([2H])(CC1CCN(C(=O)OC(C)(C)C)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-12-9-15(10-13-20)11-14-23-17(21)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3/i14D2
InChIKeyYVGYPCHSFQTRLG-FNHLFAINSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate
CID 158345045
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate
CID 162054470
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 136600594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate (CID 155269118) is tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate is [2H]C([2H])(CC1CCN(C(=O)OC(C)(C)C)CC1)OC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate?
The InChIKey is YVGYPCHSFQTRLG-FNHLFAINSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-12-9-15(10-13-20)11-14-23-17(21)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3/i14D2.
What are the key properties of tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate?
tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate is sourced from PubChem (CID 155269118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).